I have an organic compound in the form of a salt C23H25ClN2 [Isomers] (salt) and I want to study the degradation of this compound theoretically and to know the parameters of geometry of composed it was necessary to make the optimization and calculate the energy (calculation gaussian 09) my question is as follows: When I draw the molecule on the gaussview to do the geometric optimization is that the starting structure is in cationic form its add chlorine (C23H25N2 +) or the complete structure C23H25ClN2 these are the two structures
Hi,
Your question is not completely clear to me. However, you can optimize both cationic form and the neutral one in Gaussian. You have to specify the charge and spin multiplicity accordingly.
Although your way of writing is not clear but few things to note. In GaussView you are modeling the molecule by adding atoms of your own. If you want to add chlorine you can add and run the molecule for optimization then the optimized molecule will be a neutral species or if you don't want to add chlorine then also you can run optimization with mentioning the charge and spin multiplicity in the input file then the optimized molecule will be a ionic species. Remember, GaussView does not do anything of its own like addition of chlorine or making charge species. You are modeling the geometry so you have to decide what to add what not to add.
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