ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: C-PCM
Atomic radii UFF
Solvent HFIP
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -1445.95839246 Eh

Energy Value Units
HF -1445.9583925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.2325 -15.3606 2.9518 27.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9059 -192.1208 -172.7893 0.9949 -3.8571 10.7537

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