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: -2102.79504799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3045 4.4559 1.0777 4.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.7062 -131.3915 -219.2927 -1.3102 16.6089 7.4827

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