ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetone
Eps= 20.493000
Eps(inf)= 1.846337

JOB |

Energies

Energy Value Units
SCF Done: -1969.68042250 Eh

Energy Value Units
HF -1969.6804225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0682 -10.1225 1.4296 11.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8366 -228.1983 -194.4369 28.5949 19.6924 -5.5729

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