Hi all
I am able to view the electrostatic potential surface using Gaussview to see the calculating result from Gaussian09W of a small molecule. However, the strength is represented by color. I am wondering how can I view/find the real value, the real number of these electrostatic potentials, for quantification purposes, rather than just colors?
I know it's a silly question but I'm new to this area and I can't really find relative info online.
Thank you in advance
Main function 12 (quantitative molecular surface analysis) of Multiwfn is able to quantify ESP distribution on molecular surface, it is able to calculate such as positions and values of ESP maxima and minima, average of ESP, variance of ESP and so on. Many related indices are also printed together, such as molecular polarity index (MPI), surface area in different ESP ranges. Please follow the examples in Section 4.12 of Multiwfn manual to learn how to evaluate them. The Multiwfn code and manual can be freely obtained via http://sobereva.com/multiwfn.
Using Multiwfn you can get the value of ESP. details can be found via. http://sobereva.com/443 or https://www.bilibili.com/video/av33733749/.
after the optimzation using Gaussian, you can get the chk file and then you can use Multiwfn and get the file named as surfanalysis.pdb . open it and you can the values of Maximum and minimum values of electrostatic potential. I also upload an example.
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