ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 6

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: -1453.71237721 Eh

Energy Value Units
HF -1453.7123772 Eh

Spin

S^2

S**2 before annihilation = 8.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4526 0.0030 -2.6498 6.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6116 -91.5255 -71.9680 0.0082 3.3555 0.0003

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