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: -2037.86102102 Eh

Energy Value Units
HF -2037.861021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5347 0.0101 -0.0170 4.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6230 -73.9179 -73.9309 -0.0175 -0.0102 -0.0080

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