ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -2261.50730351 Eh

Energy Value Units
HF -2261.5073035 Eh

Spin

S^2

S**2 before annihilation = 0.0662

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0703 0.9753 -6.1738 6.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.2615 -315.1575 -331.8322 7.6752 -6.7657 12.8269

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