Molcas Forum

abid

Member

Registered: 2015-11-12

Posts: 41

how to find the gas phase dipole moment of molecule using molcas

hi
I want to find the dipole moment of a molecule, what is the most appropriate way to do this
Thanks

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,201

Re: how to find the gas phase dipole moment of molecule using molcas

Running a calculation with almost every method will give you a dipole moment in the output:

++    Molecular properties:
      ---------------------

      Charge (e):
                      =    0.0000
      Dipole Moment (Debye):
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.9385               Y=    0.0047               Z=    0.8834           Total=    1.2889

In this case: 1.2889 D.