ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 4

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: -3928.46235082 Eh

Energy Value Units
HF -3928.4623508 Eh

Spin

S^2

S**2 before annihilation = 3.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2526 34.1925 -23.8549 43.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-480.5459 -379.0865 -350.5831 155.3802 -100.7397 24.7133

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