CFOUR | Main / Vibrationally Averaged Properties

Zero-point vibrational and temperature corrections to molecular properties such as dipole moment, molecular geometry, bond distances, NMR chemical shielding tensors, nuclear spin-rotation tensors, polarizabilities, indirect spin-spin coupling constants, etc. can be calculated at all quantum chemical levels for which anharmonic force fields as well as the corresponding properties can be computed.

Currently available properties are:

dipole moments
polarizabilities
quadrupole moments
NMR shielding tensors
nuclear spin-rotation constants
indirect spin-spin coupling constants
magnetizabilities
rotational g-tensors
dipolar spin-spin coupling tensors