Section Properties

AtomCharge Mulliken

Atomic charges derived from Mulliken population analysis.

Dipole

Dipole moment in atomic units.

FragmentCharge Hirshfeld

Fragment charges derived from Hirshfeld analysis

AtomCharge_initial Voronoi

Atomic charges derived from Voronoi analysis for the initial (sum-of-fragments) charge density

AtomCharge_SCF Voronoi

Similar as the previous item, but now for the SCF density

Electrostatic Pot. at Nuclei

Coulomb potentials at the positions of the atoms, not including the contribution from the nucleus itself