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: -5758.37361549 Eh

Energy Value Units
HF -5758.3736155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.1139 -9.1282 -23.7891 35.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-884.2122 -941.8026 -612.3621 -26.2488 155.8369 -84.0064

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