ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -5758.39933110 Eh

Energy Value Units
HF -5758.3993311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6049 -7.2470 -20.9303 28.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-907.7043 -926.1454 -804.6152 3.8378 72.6315 -27.2575

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