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: -1817.77678372 Eh

Energy Value Units
HF -1817.7767837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5424 -5.9610 19.2149 20.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1384 -186.3308 -208.3884 -30.3619 74.9458 -38.0850

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