| 查看: 469 | 回复: 1 | |||
xingzhaogu木虫 (著名写手)
|
[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 |
回复此楼» 猜你喜欢
求助中医院临床中医中标的青年标书学习，谢谢
已经有5人回复
-
浙大物院表面物理课题组长期招收普博及直博学生
已经有259人回复
-
物理学I论文润色/翻译怎么收费?
已经有240人回复
-
【征稿】Springer Nature热电专题 Discover Materials / Discover Chemistry
已经有47人回复
-
25届硕士申请，材料计算方向
已经有2人回复
-
课题组招1-2名硕士
已经有1人回复
-
机时越来越贵之后，我把一部分 DFT 流程搬到了 AI 计算平台上
已经有0人回复
-
斯坦福大学与Elsevier世界前2%学者新排名查询
已经有1人回复
-
27申博推荐：南京航空航天大学国际前沿院光学方向招收博士生！
已经有19人回复
-
华南师范大学+双一流学科物理学+广东省杰青团队2027年博士招生+机器学习驱动材料设计
已经有1人回复
ykwang
金虫 (正式写手)
- 计算强帖: 5
- 应助: 0 (幼儿园)
- 金币: 3171.7
- 红花: 1
- 帖子: 639
- 在线: 386.4小时
- 虫号: 500302
- 注册: 2008-02-13
- 专业: 理论和计算化学
2楼2010-10-16 16:10:32