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: -1568.91473752 Eh

Energy Value Units
HF -1568.9147375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2157 13.4875 -7.3817 15.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3135 -175.6071 -213.2300 -14.4627 -14.7445 -3.4363

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