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: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1746.78989558 Eh

Energy Value Units
HF -1746.7898956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3873 -2.4756 0.7307 8.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4871 -86.5404 -86.5174 7.4785 -1.5590 0.3684

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