ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 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: -316.955928016 Eh

Energy Value Units
HF -316.955928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2649 0.0025 6.2756 6.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8104 -33.5025 -22.7999 -0.0007 0.5587 0.0027

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