December 15, 2019, 01:46:57 PM
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Topic: Some questions about Gaussian  (Read 1243 times)

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Offline MAB2607

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Some questions about Gaussian
« on: October 04, 2018, 09:57:45 AM »
Hi,
I want to analyze structure, frequencies etc. of a specific molecule that has 8 different conformers (let's call them C1, C2, C3, ..., C8), but my problem is that I am not sure which structure I have to use for following calculations.
First, I have an idea of the look of different conformers so that I try to rebuild them in GaussView, but it is of course still not optimized. I start an optimization to the minima and to the transition state of the structure that looks like C1 for example. After the calculation is done, the optimization to the minima looks like C1, but the one to the transition state looks like C2. Regarding to the optimized structure to the minima I start frequency calculation and to the optimized structure to the transition state I start an IRC scan.
Okay, but now I have noticed that some conformers are only minima and some are only transition states. I think that is not a big surprise, but that means that it is not possible to calculate a true frequency calculation or IRC scan from every conformer right?
Sorry for my bad English, but it is not my native language. Hope you can help me.

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