ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1968.88215506 Eh

Energy Value Units
HF -1968.8821551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1253 6.7150 -21.0751 22.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7984 -213.7342 -113.5750 -3.6786 9.7556 -26.9750

Report data Creative Commons License
This HTML file Creative Commons License