ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -726.186180973 Eh

Energy Value Units
HF -726.186181 Eh

Spin

S^2

S**2 before annihilation = 0.7756

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8675 1.8079 -0.8898 2.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1168 -89.4777 -82.3311 0.1883 0.1016 9.1225

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