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: -1929.52138393 Eh

Energy Value Units
HF -1929.5213839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7621 -1.5512 9.5903 10.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.2481 -220.2221 -253.4608 19.6413 -65.0569 17.7733

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