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: -838.644052093 Eh

Energy Value Units
HF -838.6440521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2019 -2.0927 0.0647 13.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2629 -61.5852 -67.8092 8.3820 0.0272 -0.3926

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