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: -2051.72036642 Eh

Energy Value Units
HF -2051.7203664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2114 -0.0044 -0.0054 3.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3279 -72.4585 -72.4529 0.0028 0.0061 0.0010

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