ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 2

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1653.31014035 Eh

Energy Value Units
HF -1653.3101403 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3402 -1.4501 5.7974 8.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1742 -119.1043 -196.5125 7.1707 7.6960 5.7735

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