ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 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: -1298.77397156 Eh

Energy Value Units
HF -1298.7739716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7153 4.4098 5.5599 7.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8509 -184.2824 -194.9813 -24.0357 -32.0408 -22.3624

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