Can anybody suggest a method for the calculation of dipole moment from a single crystal data?
In theory, you can look at the weighted centre of masses of anions and cations to get the dipole moment. In practice it does not work because it depends on the choice of the unit cell. What people do is looking at the shift of atoms associated with the phase transition from a high temperature non-polar phase to the phase of interest.
The second complexity is that you have to hope that the nominal charges are a good indication of the Born effective charges.
Overall, if you pay attention, you may be able to get the information of the dipole moment and the order of magnitude but nothing more
Sir, U can use Density functional theory.....It is very simple to calculate
Using Gaussian 9 software.
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