For a given molecule, which has has four singlet excited states of symmetry (1 T1g, 1 T2g, 1 Gg, 1 Hg), I want to compare and compute MOs using GAUSSIAN package. I am not sure where to get orbital symmetry information. Need suggestions
I think the third paragraph on this site is qhat you're looking for:
https://www.cup.uni-muenchen.de/oc/zipse/teaching/computational-chemistry-2/topics/information-on-molecular-orbitals-in-the-gaussian-output-file/
That’s correct.You can find the orbital symmetries and eigenvalues after the final SCF cycle in a single point calculation (in output file look for “SCF Done” in a single point calculation or “Optimization completed“ in a geometry optimization).
Be aware that in order to have the correct symmetries acknowledged, the point group of your compound must be properly reckoned by Gaussian. Verify this at the very beginning of the output file (look for “Full point group”).
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