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: 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: -960.560322091 Eh

Energy Value Units
HF -960.5603221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3173 -8.0917 0.0003 8.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8371 -54.6850 -67.3628 0.0915 0.0000 0.0006

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