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: -2026.45793884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4539 1.6127 -0.5620 5.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7186 -190.6444 -216.8091 42.9535 35.8768 -15.3601

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