ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1321.38976775 Eh

Energy Value Units
HF -1321.3897678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2051 1.1033 6.1688 6.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3962 -138.0380 -53.8431 6.1658 21.6545 4.4116

Report data Creative Commons License
This HTML file Creative Commons License