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: -7573.69371654 Eh

Energy Value Units
HF -7573.6937165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5481 -6.3713 4.1595 10.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.3459 -282.2358 -299.3707 50.8512 -44.3803 12.1946

Report data Creative Commons License
This HTML file Creative Commons License