ATOM INFO

Atomic coordinates [Å]

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: -1837.53564344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6514 -1.3942 1.9161 3.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1045 -243.0759 -182.7051 -32.0887 13.3979 3.7435

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