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
Atomic radii SMD-Coulomb.
Solvent Generic
Eps= 7.790000
Eps(inf)= 1.408500

JOB |

Energies

Energy Value Units
SCF Done: -4810.85992843 Eh

Energy Value Units
HF -4810.8599284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8344 -1.3162 1.8622 2.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.5604 -416.6082 -437.7975 4.9304 39.2223 -2.9368

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