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: -778.104169539 Eh

Energy Value Units
HF -778.1041695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 10.7454 -0.7096 10.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5546 -56.9143 -100.7519 0.0004 0.0003 0.0911

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