ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -8697.35301223 Eh

Energy Value Units
HF -8697.3530122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7006 7.3816 -3.4002 8.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-428.4556 -434.6732 -426.1941 7.7134 -11.7513 -2.6246

Report data Creative Commons License
This HTML file Creative Commons License