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: -1785.34067285 Eh

Energy Value Units
HF -1785.3406729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1502 1.6600 0.0000 6.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3387 -100.9861 -110.8482 -8.0047 -0.0004 0.0000

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