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xingzhaogu木虫 (著名写手)
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【求助】频率分析求吉布斯自由能的问题
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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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2楼2010-10-16 16:10:32