ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent HFIP
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -1055.50074589 Eh

Energy Value Units
HF -1055.5007459 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9794 6.5080 0.5129 10.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9911 -85.2893 -90.4435 -6.5492 -1.5786 1.1249

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