Devi Sree

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Questions related from Devi Sree

Calculation of current conductivity using gaussian software

Is it possible to find current conductivity of a molecule using gaussian software? The molecule was experimentally proved to be conducting. If it is possible to find, how can we done that?

18 February 2016 4,728 2 View

How can I use charged atoms in a gaussian software calculation?

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...

17 February 2016 1,631 5 View

How to avoid electron delocalisation while performing optimisation using Gaussian?

During optimisation of a ring structure with C5H6N electron delocalisation happened in the output file. How it can be avoided since I need N+ for further calculations?

13 December 2015 8,399 1 View

How can I calculate the oxidation potential of a molecule using gaussian software?

Can you please help me to find the oxidation potential of a mechanically interlocked molecule using Gaussian software?

08 December 2015 1,746 5 View

Can we combine two separate molecular groups in Gaussian software?

Is it possible to combine two separate molecular groups created in Gaussian software into a single large molecule? If so how can we do it? Thanks in advance!

25 November 2015 4,138 5 View

How can I calculate energy of frontier orbitals using gaussian software?

I was trying to calculate frontier orbital's energy for benzene. But as per gaussian software result with HF/3-21G, Alpha occ. eigenvalues -- -0.29755 and Alpha virt. eigenvalues -- 0.09401. Then...

15 November 2015 9,292 7 View