I have a ring structure that includes 4 Nitrogen each with +1 charge. One carbon atom from benzene is removed and a Nitrogen is kept and this again connected to next benzene ring. Six benzene are connected to form a ring and out of which 4 benzene includes N+ in place of C. While trying to optimise this structure, how can I set the charge of N atom? I tried giving charge in calculation set up and output file is showing that also, but how can I verify that this charge is onto N or any other atom?
Thanks in advance!
With Gaussian09 (and, I suspect, every other quantum chemistry code) you can't force a specific charge on a specific atom.
You specify the global charge of your system, and then the self consistent field procedure put the excess of charge were it is more suitable.
You can check where this excess charge went by performing a so-called "population analysis".
In Gaussian09 you can do this with the string "pop=full".
Dear Devi,
As Francesco indicated, you write the total charge of the molecule in the input file to be rin in G09 (line 3 in the input file) and minimize the structure. Then you look at the charges obtained from the minimization and listed in the output file.
The easy way to read the charges from G09 output file is to view it by Molden (free download program) which by clicking a button can give you the charges on all atoms.
Hoping this will be helpful,
Rafik
Dear Devi,
I hope that all the above answers will help you alot in learning things. Still if u need any clarifications kindly approach me @ [email protected]. I will give you some suggestions how to create your input file with the necessary charges impeded in it and to get it optimized after going through your input
best wishes...........
I am trying to calculate fukui indices as well but am having some practical problems. Do you know how I could calculate AIM using Gaussian09W? Thanks
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