ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 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: -294.387486367 Eh

Energy Value Units
HF -294.3874864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8742 -0.0058 0.3176 7.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1146 -61.0145 -55.6603 -0.0018 0.2145 -0.0319

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