A series of electric and magnetic properties of hexafluorobenzene have been calculated, including
the electric dipole polarizability, magnetizability, electric quadrupole moment, and nonlinear mixed
electric dipole-magnetic dipole-electric quadrupole hyperpolarizabilities needed to obtain estimates
of the Kerr, Cotton-Mouton, Buckingham, Jones, and magnetoelectric birefringences in the vapor
phase. Time-dependent density-functional theory was employed for the calculation of linear-,
quadratic, and cubic response functions. A number of density functionals have been considered,
along with Sadlej’s triple-z basis set and the augmented correlation-consistent polarized valence
double zeta and augmented correlation-consistent polarized valence triple zeta basis sets.
Comparisons have been made with experiment where possible. The analysis of results allows for an
assessment of the capability of time-dependent density-functional theory for high-order
electromagnetic properties of an electron-rich system such as hexafluorobenzene
