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: -1266.73720744 Eh

Energy Value Units
HF -1266.7372074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9368 -0.0002 0.0002 6.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4699 -56.5141 -71.0467 -0.0009 -0.0002 0.6200

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