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: -792.014638751 Eh

Energy Value Units
HF -792.0146388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5805 2.3879 -0.0510 2.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1998 -64.3439 -79.7586 9.0661 0.0652 0.0017

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