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: -3596.87422977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9283 14.2061 6.7620 20.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.6930 -153.5635 -438.6865 119.7205 1.9024 4.9255

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