ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 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: -1863.30808858 Eh

Energy Value Units
HF -1863.3080886 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4693 7.8374 14.0421 16.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3427 -226.6965 -245.6408 -24.6438 21.9030 21.2207

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