Hemlata Agarwala

3 Questions 5 Answers 0 Followers

Questions related from Hemlata Agarwala

Is it possible to obtain some inverted peaks in 1H NMR spectrum?

I am using a transition metal complex with aliphatic CH2 groups in the ligand. Dissolved in CD3CN-triethanolamine mixture.

30 July 2019 4,251 6 View

I am trying to generate a wfx file by Gaussian 09 Rev E.01. I get an error message. Can anyone please help?

Please find the output file as follows: # PBE0/gen scf=tight formcheck output=wfnx force ------------------------------------------------ QPErr --- A syntax error was detected in the input...

27 October 2017 5,852 2 View

I have a large Fchk file from optimization. How to generate the cube files of ESP and electron density by submitting it as a job in Gaussian 09?

Do I write the cubegen command line after the coordinates of the optimized structure? If yes, is there something like "EOF" to be written in the line before the cubegen command line? Should I also...

16 October 2017 7,444 4 View