zifeiyu1221

新蟲 (初入文壇)

應(yīng)助: 0 (幼兒園)
金幣: 9.9
帖子: 41
在線: 28.2小時
蟲號: 1507349
注冊: 2011-11-24
性別: MM
專業(yè): 理論和計算化學(xué)

[求助] 生成熱計算，ΔHT是out文件的哪一項數(shù)據(jù)？

ΔE0 is the change in total energy between the products and the reactants at 0 K;
ΔZPE is the difference between the zero-point energies(ZPE)of the products and the reactants;
and ΔHT is thermal correction from 0 to 298 K.
不清楚的是thermal correction from 0 to 298 K  ΔHT到底在out文件中指的是哪個數(shù)據(jù)？請大家指導(dǎo)！
CH4的ΔHT為10.03kj/mol或者0.00381Hartree
我所計算所得為
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin.  Pressure 1.00000 Atm.
Atom  1 has atomic number  6 and mass  12.00000
Atom  2 has atomic number  1 and mass 1.00783
Atom  3 has atomic number  1 and mass 1.00783
Atom  4 has atomic number  1 and mass 1.00783
Atom  5 has atomic number  1 and mass 1.00783
Molecular mass: 16.03130 amu.
Principal axes and moments of inertia in atomic units:
                        1       2       3
   EIGENVALUES -- 11.47155  11.47160  11.47168
         X          1.00000 0.00000 0.00000
         Y          0.00000 1.00000 0.00001
         Z          0.00000  -0.00001 1.00000
This molecule is an asymmetric top.
Rotational symmetry number  1.
Rotational temperatures (Kelvin)    7.55031    7.55028    7.55023
Rotational constants (GHZ):       157.32316 157.32255 157.32144
Zero-point vibrational energy    119386.1 (Joules/Mol)
                                 28.53397 (Kcal/Mol)
Vibrational temperatures: 2019.82  2019.92  2019.94  2304.23  2304.35
      (Kelvin)          4380.18  4556.14  4556.52  4556.57

Zero-point correction=                         0.045472 (Hartree/Particle)
Thermal correction to Energy=                   0.048333
Thermal correction to Enthalpy=                0.049277
Thermal correction to Gibbs Free Energy=       0.025803
Sum of electronic and zero-point Energies=          -40.465171
Sum of electronic and thermal Energies=             -40.462310
Sum of electronic and thermal Enthalpies=          -40.461366
Sum of electronic and thermal Free Energies=       -40.484840

                  E (Thermal)          CV             S
                  KCal/Mol       Cal/Mol-Kelvin Cal/Mol-Kelvin
Total                30.329             6.380          49.405
Electronic             0.000             0.000             0.000
Translational          0.889             2.981          34.261
Rotational             0.889             2.981          15.076
Vibrational          28.552             0.418             0.068
                     Q          Log10(Q)          Ln(Q)
Total Bot    0.135377D-11       -11.868456       -27.328130
Total V=0    0.111446D+10       9.047063       20.831633
Vib (Bot)    0.121998D-20       -20.913647       -48.155453
Vib (V=0)    0.100432D+01       0.001872       0.004310
Electronic    0.100000D+01       0.000000       0.000000
Translational 0.252295D+07       6.401908       14.740939
Rotational    0.439828D+03       2.643283       6.086384
感謝指教！

回復(fù)此樓

1樓 2011-12-01 16:08:01

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

wangth0921

鐵蟲 (職業(yè)作家)

應(yīng)助: 117 (高中生)
金幣: 1359
散金: 200
紅花: 22
帖子: 3740
在線: 787.1小時
蟲號: 1426386
注冊: 2011-10-03
專業(yè): 環(huán)境污染化學(xué)

zifeiyu1221: 回帖置頂 2011-12-03 16:25:57

你可能需要看看Gaussian網(wǎng)站上的一篇White Paper，“Gaussian Thermochemistry”。實際上是簡單的統(tǒng)計熱力學(xué)計算。
ZPE = ZPE
ZPE+E = ZPE + 積分(Cv*dT)
ZPE+H = ZPE+E + RT
ZPE+G = ZPE+H - T*S
不要管文獻(xiàn)上怎么說，你自己明白怎么算就行了。文獻(xiàn)出錯或不規(guī)范的案例很多。

贊一下

回復(fù)此樓

4樓2011-12-02 17:37:02

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

查看全部 6 個回答

beefly

專家顧問 (職業(yè)作家)

地溝油冶煉專家

專家經(jīng)驗: +458
QC強(qiáng)帖: 12
應(yīng)助: 88 (初中生)
金幣: 13000.7
散金: 27307
紅花: 300
帖子: 4672
在線: 926.9小時
蟲號: 408372
注冊: 2007-06-21
性別: GG
專業(yè): 理論和計算化學(xué)
管轄: 計算模擬

翻一下gaussian的那本藍(lán)皮書，就有了。熱化學(xué)計算部分沒幾頁，很容易找到

贊一下

回復(fù)此樓

beefly《西太平洋大學(xué)現(xiàn)代英漢詞典》[bi:fli]牛肉一般地

2樓2011-12-01 23:01:51

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

wangth0921

鐵蟲 (職業(yè)作家)

應(yīng)助: 117 (高中生)
金幣: 1359
散金: 200
紅花: 22
帖子: 3740
在線: 787.1小時
蟲號: 1426386
注冊: 2011-10-03
專業(yè): 環(huán)境污染化學(xué)

【答案】應(yīng)助回帖

zifeiyu1221(金幣+2): 如果是那樣的話，我計算的C4H8又不對了，文獻(xiàn)上C4H8的ΔHT為0.11608Hartree，這是怎么回事，請指教，謝謝！ Zero-point correction=0.111621 (Hartree/Particle) Thermal correction to Energy= 0.115139 Thermal correction to Enthalpy= 0.116083 Thermal correction to Gibbs Free Energy=0.085931 Sum of electronic and zero-point Energies=-157.060982 Sum of electronic and thermal Energies= -157.057464 Sum of electronic and thermal Enthalpies=-157.056520 Sum of electronic and thermal Free Energies=-157.086672 2011-12-02 09:45:47
zifeiyu1221: 回帖置頂 2011-12-02 15:05:45
zifeiyu1221(金幣+3): 感謝指教 2011-12-03 16:36:30

Zero-point correction=                         0.045472 (Hartree/Particle)
Thermal correction to Energy=                   0.048333
Thermal correction to Enthalpy=                0.049277

0.00381 = 0.049277 - 0.045472

贊一下

回復(fù)此樓

3樓2011-12-01 23:37:27

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

zifeiyu1221

新蟲 (初入文壇)

應(yīng)助: 0 (幼兒園)
金幣: 9.9
帖子: 41
在線: 28.2小時
蟲號: 1507349
注冊: 2011-11-24
性別: MM
專業(yè): 理論和計算化學(xué)

引用回帖:

4樓: Originally posted by wangth0921 at 2011-12-02 17:37:02:
你可能需要看看Gaussian網(wǎng)站上的一篇White Paper，“Gaussian Thermochemistry”。實際上是簡單的統(tǒng)計熱力學(xué)計算。
ZPE = ZPE
ZPE+E = ZPE + 積分(Cv*dT)
ZPE+H = ZPE+E + RT
ZPE+G = ZPE+H - T*S
不要管文獻(xiàn) ...

感謝指教！

回復(fù)此樓

5樓2011-12-03 16:35:22

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

最具人氣熱帖推薦 [查看全部]	作者	回/看	最后發(fā)表

[考研] 085700資源與環(huán)境308求調(diào)劑 +6	墨墨漠 2026-03-18	6/300	2026-03-20 00:02 by 23Postgrad
[考研] 0817 化學(xué)工程 299分求調(diào)劑有科研經(jīng)歷有二區(qū)文章 +18	rare12345 2026-03-18	18/900	2026-03-19 22:36 by 學(xué)員8dgXkO
[考研] 生物學(xué)調(diào)劑招人�。。� +3	山海天嵐 2026-03-17	4/200	2026-03-19 21:34 by 怎么釋懷
[考研] 復(fù)試調(diào)劑 +4	z1z2z3879 2026-03-14	6/300	2026-03-19 17:18 by fei626-918
[考研] 【考研調(diào)劑】化學(xué)專業(yè) 281分，一志愿四川大學(xué)，誠心求調(diào)劑 +5	吃吃吃才有意義 2026-03-19	5/250	2026-03-19 16:18 by 30660438
[考研] 266求調(diào)劑 +5	陽陽哇塞 2026-03-14	10/500	2026-03-19 15:08 by 陽陽哇塞
[考研] 化學(xué)求調(diào)劑 +3	臨澤境llllll 2026-03-17	4/200	2026-03-19 13:59 by houyaoxu
[考研] 304求調(diào)劑 +6	司空. 2026-03-18	6/300	2026-03-18 23:03 by 星空星月
[考研] 344求調(diào)劑 +6	knight344 2026-03-16	7/350	2026-03-18 20:13 by walc
[考研] 化學(xué)工程321分求調(diào)劑 +15	大米飯！ 2026-03-15	18/900	2026-03-18 14:52 by haxia
[考研] 311求調(diào)劑 +11	冬十三 2026-03-15	12/600	2026-03-18 14:36 by 星空星月
[考研] 265求調(diào)劑 +3	梁梁校校 2026-03-17	3/150	2026-03-18 09:12 by zhukairuo
[考研] 278求調(diào)劑 +5	煙火先于春 2026-03-17	5/250	2026-03-18 08:43 by 星空星月
[基金申請] 被我言中：新模板不強(qiáng)調(diào)格式了，假專家開始管格式了 +4	beefly 2026-03-14	4/200	2026-03-17 22:04 by 黃鳥于飛Chao
[考研] 326求調(diào)劑 +5	上岸的小葡 2026-03-15	6/300	2026-03-17 17:26 by ruiyingmiao
[考研] 一志愿南京大學(xué)，080500材料科學(xué)與工程，調(diào)劑 +4	Jy? 2026-03-16	4/200	2026-03-17 11:02 by gaoqiong
[考研] 304求調(diào)劑 +4	ahbd 2026-03-14	4/200	2026-03-16 16:48 by 我的船我的海
[考研] 26考研一志愿中國石油大學(xué)(華東)305分求調(diào)劑 +3	嘉年新程 2026-03-15	3/150	2026-03-15 13:58 by 哈哈哈哈嘿嘿嘿
[考研] 080500，材料學(xué)碩302分求調(diào)劑學(xué)校 +4	初識可樂 2026-03-14	5/250	2026-03-14 21:08 by peike
[考研] 311求調(diào)劑 +3	冬十三 2026-03-13	3/150	2026-03-13 20:41 by JourneyLucky