ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3010.62638943 Eh

Energy Value Units
HF -3010.6263894 Eh

Spin

S^2

S**2 before annihilation = 0.8490

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7038 6.5429 1.8582 7.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8697 -157.8938 -175.3400 -19.6305 -2.1685 -11.9013

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