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: -2179.09489680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3218 1.5812 -16.7089 17.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.8149 -202.5754 -374.1308 -39.4187 -32.1828 -139.4978

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