Premkumar G.

5 Questions 12 Answers 0 Followers

Questions related from Premkumar G.

How to draw and optimize the geometry of a radical containing molecule in Gaussian?

How to draw a molecule containing a radical electron and a positive charge in Gauss view and how to optimize its geometry in Gaussian? How to verify the correctness of the result from the output...

12 March 2023 5,372 2 View

How to calculate the energy gap between LUMO and HUMO for a metal complex that has spin state as doublet?

Since my metal complex has the spin state as doublet, its MO diagram (in Gaussview, picture attached) has both alpha and beta orbitals. For calculating the energy gap between HOMO and LUMO of the...

09 March 2023 8,451 2 View

Is there any characteristic band for the Cu-N and Cu-O bond stretch in FT-IR spectroscopy?

In FT-IR spectroscopy, as the organic functional groups have a characteristic band for their vibrations, is there any range for the Cu-N and Cu-O bond stretch of a Copper complex? Also, kindly...

26 April 2022 8,635 2 View

How to choose/determine scaling factors for calculated vibrational frequencies so as to get closer with the experimental IR?

Hello everyone! I would like to know the way of choosing or determining the scaling factors for calculated vibrational frequencies so as to get a close similarity with the experimental IR for an...

28 January 2020 7,358 1 View

"Error termination in NtrErr: NtrErr called from FIOCnC." How this error could be solved?

Hello everyone. I am doing a hyperpolarizability calculation for an organic molecule with BPW91/6-31G(d) levels in a 64-bit windows system with 8 GB RAM. The drive where output file and checkpoint...

05 October 2019 1,338 16 View