Hello everyone, I am using Spartan 14 wave function to calculate Gibb's free energy of a particular molecule as well as the transition state. But unfortunately, I am a bit unknown of how to use or calculate those data from this software! It'll be helpful if anyone suggests or help regarding this issue.
Thankyou.
Hello, these softwares are black-boxes, it means you have to be careful in using them without a background of what you really expect.
firstly you have to draw the molecule, you can do this by spartan itself or avogadro or importing a mole exported from external software, after that you have to use the route of your TS which is tricky.
To obtain gibbs free energy, you have to optimize your system. >> system, calculations, IR, thermodynamics and vibration modes. in case of the reactants and products it must not to contain any imaginary modes.
now draw an activated complex and optimize it using Transition state geometry and check that there is an imaginary mode.
Here a good explanation about thermochemistry :
http://gaussian.com/thermo/
and here a video to obtain the TS by gaussian:
https://www.youtube.com/watch?v=Jxxaw7TRNtI
which should be the same in principle
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