Summary of contributions to the inner energy U:
Electronic energy ... -9478.27185452 Eh
Zero point energy ... 2.48727026 Eh 1560.78 kcal/mol
Thermal vibrational correction ... 0.15565148 Eh 97.67 kcal/mol
Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol
Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol
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Total thermal energy -9475.62610024 Eh
Summary of corrections to the electronic energy:
(perhaps to be used in another calculation)
Total thermal correction 0.15848403 Eh 99.45 kcal/mol
Non-thermal (ZPE) correction 2.48727026 Eh 1560.78 kcal/mol
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Total correction 2.64575428 Eh 1660.23 kcal/mol
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ENTHALPY
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The enthalpy is H = U + kB*T
kB is Boltzmann's constant
Total free energy ... -9475.62610024 Eh
Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol
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Total Enthalpy ... -9475.62515603 Eh
GIBBS FREE ENERGY
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The Gibbs free energy is G = H - T*S
Total enthalpy ... -9475.62515603 Eh
Total entropy correction ... -0.31862358 Eh -199.94 kcal/mol
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Final Gibbs free energy ... -9475.94377961 Eh
For completeness - the Gibbs free energy minus the electronic energy
G-E(el) ... 2.32807491 Eh 1460.89 kcal/mol
1）请问Eh直接对应Hartree对吗？
2）Electronic energy是不是直接对应gaussian的electronic energy?
3) Total thermal correction是不是直接对应gaussian的Thermal Correction to Energy？
4）Zero point energy 是不是对应gaussian的Zero-point Energy Correction？
5）Thermal Enthalpy correction是不是对应Thermal Correction to Enthalpy？
6）G-E(el) 是不是对应Thermal Correction to Free Energy？