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: -1306.96142103 Eh

Energy Value Units
HF -1306.961421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8815 -1.7639 -1.1327 10.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9618 -80.9592 -87.3283 -2.0599 -2.5005 -5.8637

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