Is it possible to calculate volume of electron density (quantitatively) from electron density mapping by Avogadro software?

09 September 2016 1 10K Report

I optimized a compound using Gaussian 09 and create .fchk file for electron density mapping. And then used Avogadro to make electron density mapping.

For an example; pyridine has relatively deep (deep red color) electron cloud on its nitrogen atom than other carbon atoms.

I would like to calculate, how much electron density on nitrogen atom as well as each of the carbon atom. I mean electron cloud as quantitative numbers.

M. Alhafez

Hello Mr. Arif,

I have the same question as you do. I'll look for an answer but would appreciate any help in this matter.

Thanks.

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