ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -686.015050513 Eh

Energy Value Units
HF -686.0150505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.9133 12.2078 -1.8179 33.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
102.6436 -66.6504 -99.8621 -76.9188 12.1142 -6.9879

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