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: -816.499734415 Eh

Energy Value Units
HF -816.4997344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4117 -0.0128 -0.2113 5.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4525 -77.6194 -88.1271 0.0315 -0.5427 -0.0008

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