The partial charge on each atom signifies the amount of time electrons tend to surround that atom. The higher the negative value, the more likely electrons will populate around that atom. Electronegativities influence the value of the partial charge.

Here is a table of dipole moments based on different basis sets. The table shows that the higher basis set increases the dipole value. The higher the basis set, the more iterations and integrals performed for each electron, which don't necessarily result in better results. It is evident that the literature value agrees more with the lowest basis set.

Basis Set	Dipole Value (D)
6-21G	2.637352
6-31G	3.043288
DZV	3.158824
Literature1	2.33

The partial charges influence the electrostatic potential around the molecule. The position of electrons cause the electrostatic potential to no be uniform around the molecule.
 

Back