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zifeiyu1221

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专业: 理论和计算化学

[求助] 生成热计算，ΔHT是out文件的哪一项数据？

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文件中指的是哪个数据？请大家指导！
CH4的ΔHT为10.03kj/mol或者0.00381Hartree
我所计算所得为
-------------------
- 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
感谢指教！

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