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zifeiyu1221

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[求助] 生成熱計(jì)算，ΔHT是out文件的哪一項(xiàng)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(gè)數(shù)據(jù)？請(qǐng)大家指導(dǎo)！
CH4的ΔHT為10.03kj/mol或者0.00381Hartree
我所計(jì)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！

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1樓 2011-12-01 16:08:01

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zifeiyu1221

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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(shí)際上是簡(jiǎn)單的統(tǒng)計(jì)熱力學(xué)計(jì)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！

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5樓2011-12-03 16:35:22

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beefly

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

贊一下

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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

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wangth0921

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【答案】應(yīng)助回帖

zifeiyu1221(金幣+2): 如果是那樣的話，我計(jì)算的C4H8又不對(duì)了，文獻(xiàn)上C4H8的ΔHT為0.11608Hartree，這是怎么回事，請(qǐng)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

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3樓2011-12-01 23:37:27

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wangth0921

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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(shí)際上是簡(jiǎn)單的統(tǒng)計(jì)熱力學(xué)計(jì)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(cuò)或不規(guī)范的案例很多。

贊一下

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4樓2011-12-02 17:37:02

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