ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: C-PCM
Atomic radii UFF
Solvent Water
Eps= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1169.68017434 Eh

Energy Value Units
HF -1169.6801743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2507 -4.5898 3.4888 16.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5406 -134.4030 -132.3803 -14.0499 -4.5652 1.1085

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