ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -2026.41794546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1987 3.7492 -7.1207 14.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4443 -150.5364 -246.1889 134.5180 14.2075 -72.9902

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