ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 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: -2083.58449910 Eh

Energy Value Units
HF -2083.5844991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4019 -3.8659 -2.2460 9.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.3571 -274.3982 -293.4638 -25.4940 3.0719 5.8311

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