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: -2884.42998996 Eh

Energy Value Units
HF -2884.42999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4641 0.7165 2.6934 11.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7733 -59.2541 -63.4736 9.5547 -4.9852 -7.1959

Report data Creative Commons License
This HTML file Creative Commons License