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: C-PCM
Atomic radii UFF
Solvent Water
Eps= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1169.67720563 Eh

Energy Value Units
HF -1169.6772056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8859 -2.1106 0.4206 15.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4266 -142.7187 -131.0884 -10.4992 16.9060 2.7058

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