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: -1246.89910195 Eh

Energy Value Units
HF -1246.899102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5780 -0.5288 -0.0006 10.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9449 -62.6739 -73.1829 8.7601 0.0030 0.0131

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