ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -948.038890059 Eh

Energy Value Units
HF -948.0388901 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4078 -0.6140 -9.0558 12.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5783 -91.4110 -161.9906 -53.9952 -32.9440 -62.6416

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