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: -1778.04033049 Eh

Energy Value Units
HF -1778.0403305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8961 -1.2199 3.7123 4.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0086 -187.6547 -209.9629 -6.8757 -17.5185 -3.0498

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