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专业: 应用高分子化学与物理

[交流] 【求助】频率分析求吉布斯自由能的问题

请问下通过DFT-B3LYP/6-31G优化后，频率分析计算出来的吉布斯自由能，需不需要加上校正系数，下面划线部分
Zero-point correction=                         0.278409 (Hartree/Particle)
Thermal correction to Energy=                   0.292568
Thermal correction to Enthalpy=                0.293512
Thermal correction to Gibbs Free Energy=       0.235485
Sum of electronic and zero-point Energies=          -501.703321
Sum of electronic and thermal Energies=             -501.689163
Sum of electronic and thermal Enthalpies=          -501.688219
Sum of electronic and thermal Free Energies=       -501.746246                   E (Thermal)          CV             S
                  KCal/Mol       Cal/Mol-Kelvin Cal/Mol-Kelvin
Total                183.589          51.206          122.129
Electronic             0.000             0.000             1.377
Translational          0.889             2.981          41.249
Rotational             0.889             2.981          31.783
Vibrational          181.812          45.244          47.719
Vibration  1          0.594             1.983             5.634
Vibration  2          0.595             1.979             4.956
Vibration  3          0.596             1.975             4.583
Vibration  4          0.599             1.965             3.978
Vibration  5          0.608             1.937             3.187
Vibration  6          0.614             1.916             2.846
Vibration  7          0.616             1.909             2.751
Vibration  8          0.618             1.902             2.665
Vibration  9          0.630             1.863             2.299
Vibration 10          0.652             1.795             1.880
Vibration 11          0.659             1.774             1.780
Vibration 12          0.663             1.762             1.729
Vibration 13          0.683             1.702             1.505
Vibration 14          0.749             1.515             1.043
Vibration 15          0.765             1.472             0.965
Vibration 16          0.801             1.379             0.821
Vibration 17          0.826             1.319             0.741
Vibration 18          0.931             1.086             0.496
Vibration 19          0.977             0.995             0.421 Zero-point correction=                         0.278409 (Hartree/Particle)
Thermal correction to Energy=                   0.292568
Thermal correction to Enthalpy=                0.293512
Thermal correction to Gibbs Free Energy=       0.235485
Sum of electronic and zero-point Energies=          -501.703321
Sum of electronic and thermal Energies=             -501.689163
Sum of electronic and thermal Enthalpies=          -501.688219
Sum of electronic and thermal Free Energies=       -501.746246

                  E (Thermal)          CV             S
                  KCal/Mol       Cal/Mol-Kelvin Cal/Mol-Kelvin
Total                183.589          51.206          122.129
Electronic             0.000             0.000             1.377
Translational          0.889             2.981          41.249
Rotational             0.889             2.981          31.783
Vibrational          181.812          45.244          47.719
Vibration  1          0.594             1.983             5.634
Vibration  2          0.595             1.979             4.956
Vibration  3          0.596             1.975             4.583
Vibration  4          0.599             1.965             3.978
Vibration  5          0.608             1.937             3.187
Vibration  6          0.614             1.916             2.846
Vibration  7          0.616             1.909             2.751
Vibration  8          0.618             1.902             2.665
Vibration  9          0.630             1.863             2.299
Vibration 10          0.652             1.795             1.880
Vibration 11          0.659             1.774             1.780
Vibration 12          0.663             1.762             1.729
Vibration 13          0.683             1.702             1.505
Vibration 14          0.749             1.515             1.043
Vibration 15          0.765             1.472             0.965
Vibration 16          0.801             1.379             0.821
Vibration 17          0.826             1.319             0.741
Vibration 18          0.931             1.086             0.496
Vibration 19          0.977             0.995             0.421

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