How to calculate Gibbs free energy using Gaussian 09W and G16 | Gibbs free energy Calculation | DelG
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- Опубликовано: 7 фев 2025
- Greetings, dear viewers!
In this video, we'll explore How to calculate Gibbs free energy using Gaussian 09W/16. If you discover this information to be beneficial, kindly express your support by giving it a thumbs up, leaving a comment, and sharing it with others. We appreciate your viewership.
Warm regards,
SB
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Thanks Sir! Very useful info! Can you also show us how to calculate for the change in Gibb's free energy of two polymer blends (mixture of 2 polymers)? Is it possible to follow the same procedure?
thank you!, very nice explained
Great
Thank you, Dr. Sambath Baskaran, for your video. I have three questions:
1. After performing structure and frequency optimization, is it necessary to calculate the energy again in Gaussian to obtain the energy and related corrections?
2. If I want to achieve higher precision and accuracy for the Gibbs free energy change, should I change the basis set selected for the calculations? Do you have any recommendations for basis sets (P.S. I am only using a personal computer)?
3. I want to calculate a reaction system in a solution. When performing structure and frequency optimization calculations and energy calculations, is it necessary to include the solvent condition?
I look forward to your reply. Thank you very much!
When the terms "opt" and "freq" are added to the input (in this sequence), Gaussian will perform the optimization and then the vibrational calculation, as shown in the video. In other words, there is no need to perform another calculation, since the structure for which the frequency calculation is performed is the optimized one. However, it is possible to perform the calculations separately, one for optimization and another for vibration, because there are methodologies that may work better for the structure and another for the vibrational data. However, the same method is commonly used.
When solvation is used, it is necessary to calculate the difference in total electronic energy of the structure without solvent and with solvent. This difference indicates the solvation effect. Therefore, the final Gibbs energy is the sum of the electronic energy in the gas phase + solvation energy + correction of the Gibbs energy.
I hope I helped, I do not speak English, and I am Brazilian
Thank you very much, Dear Sir.
You are most welcome
Dear Sir, Does it contain one unpaired electron?
great, help me to calculate free energy for quantum espresso calculation for CO2RR
thank you sir
Most welcome
Dear Sir,
How to add pH in gaussian calculation, please? Thank you.
hello sir, how to make fast calculation in gaussian09 .
if use super computing systems, calculation will go very faster. if you use lower theory and basis set, calculation will go faster but accuracy will be low.
Can I calculated the gibbs free energy for hydrogen adsorption on N-doped graphene on guassian?
I have two stable conformal. I want to calculate standard Gibbs free energy. I did only the potential energy surface of a molecule. I need relative standard Gibbs free energy for these two structures. what can I do
How to calculate the Gibbs free energy of a reaction involving a catalyst??? Please please please please 🙏 🙏
You can check my earlier videos on. Gibbs free energy calculations: ruclips.net/video/1ENYi_3FRO0/видео.htmlsi=HiDDx7B0BFZeekIZ
And ruclips.net/video/xTHAsnhD0xk/видео.htmlsi=eS1fwX_wZSzz35Tq
Follow to your Gaussian calculation also.
sir how to calculate these in higher temperature
Sir please guide how I can calculate racemization barrier between Pband M enantiomers
Did u solved it？ ：） I've been busy with that, too.
Could you please explain how solved Error code 2070
I need software sir, kindly send the link sir
I was looking for such video. Thank you so much for uploading. Can i have your email/whatsapp?
you can contact me via Linkedin, www.linkedin.com/in/dr-sambath-baskaran-b8324089/
Thank you sir
Welcome