- #1
mycotheology
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I made some frequency calculations in Gaussian (using various method/basis set combos) and I have to find which method/basis set combo is the most accurate by comparing the results to literature values. I got the calculated wavenumbers along with their intensities but my professor tells me I need to be corrected for zero point energy. I struggled in his spectroscopy class last year so I don't know what zero point energy is, let alone how to correct these values for it. If I just google zero point energy, I'm a visual thinker so quantum chemistry isn't my strongest area. Can anyone explain how this zero point energy relates to IR spectra? I'm googling zero-point energy so I'll learn as much about it as I can but I suspect it will be a long time before I find an explanation as to how it relates to IR absorbances.