ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -2244.88685062 Eh

Energy Value Units
HF -2244.8868506 Eh

Spin

S^2

S**2 before annihilation = 2.0163

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0724 1.4772 -5.8786 10.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9704 -141.6714 -159.9475 9.2864 7.4854 -10.0655

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