Shivam Parashar

2 Questions 3 Answers 0 Followers

Questions related from Shivam Parashar

How to calculate solvation energy using Gaussian 09?

I am trying to calculate solvation energy for acetic acid and acetate ion.I am taking the difference between the gas phase(opt+freq HF 6-31 G(d)) and solvated phase (opt+freq HF...

23 December 2016 8,629 10 View

Can someone help me with Pka calculation of acetic acid in water using Gaussian 09?

For gas phase of acid and acetate anion I used opt+freq in CBS-QB3 and found the Gibbs free energy(sum of electronic and thermal free energies) GgasCH3COOH= -229.122052...

11 December 2016 3,715 9 View