I have optimized a molecule in Gaussian software. Now, I want to find the cartesian coordinate of centre of mass of the optimized structure. How can I find that in the output file or gaussview software?
Bojidarka B. Ivanova
Mr. Bhowmik,
Open your *.gjf or *.out files by means of GaussView, then save the file, however, mark 'Cartesian'. The final file can be openned by means of text editor.
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Robert Paton
In the Gaussian output file, look for the section "Standard orientation:"
This shows the system's Cartesian coordinates where the Center of Mass (x,y,z) is 0.0, 0.0, 0.0
If you want to obtain the COM manually for an arbitrary set of Cartesian coordinates, simply multiply each coordinate by the atomic mass, sum over all atoms and divide the total by the molecular mass.
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