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: -1471.86872617 Eh

Energy Value Units
HF -1471.8687262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5657 2.3811 0.8998 4.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3240 -172.2931 -175.6581 -3.9201 -3.7278 6.6526

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