Gauusian is used to determine the DFT analysis. In a reaction mechanism, we have to calculate gibbs free energy of the transition state, reactants, and products.
Here's the guide to calculating thermochemical quantities in Gaussian:
https://gaussian.com/wp-content/uploads/dl/thermo.pdf
Please be aware that if you want to calculate rate coefficients, simply using such a Gibbs Free energy is rather primitive, there are more sophisticated tools for that. If you have a mechanism for which the RRKM method is viable, you could use Multiwell: https://multiwell.engin.umich.edu/
Hello, Shashi Prakash Gupta, I have been using the KisThelP program to calculate kinetics parameters. The software is quite good and well-documented in that it provides details of every equation it employs. It is a Java-based open-source software.
Here is the link: http://kisthelp.univ-reims.fr/index.php
You have to use the 'opt=TS' keyword to get the TS and 'freq' to get the free energies.
You can check for other parameters and get more information here:
https://gaussian.com/opt/
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