of course you can, you can specify that using the

Pressure =

after the freq keyword

Please see my publications for more info

Thank you, can I get the link for that article?

@Banchhanidhi Prusti

Dear Banchhanidhi,

Please note that neither pressure (P) nor temperature (T) can affect your geometry within optimization. In other words, you cannot expect that your geometry (bonds distance, bonds angle, and dihedral angles) is affected by a change in pressure or temperature, even you consider a very high P or T.

These parameters (P or T) can only affect the absolute values of thermochemical functions (U, H, S, G) obtained via a frequency calculation. In fact, and depending on the phase (state) of your system, translational, rotational, as well as vibrational partition functions can be affected by P and T. Consequently, a change in the contribution of corresponding thermochemical values is expected due to a change in P or T.

Regards,

Saeed