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: -1063.45042712 Eh

Spin

S^2

S**2 before annihilation = 0.7866

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3819 -3.1286 11.5506 12.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9459 -82.8590 -125.8224 -6.5791 3.3578 -0.1033

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