ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetone
Eps= 20.493000
Eps(inf)= 1.846337

JOB |

Energies

Energy Value Units
SCF Done: -2007.06263261 Eh

Energy Value Units
HF -2007.0626326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3186 5.3833 5.7138 7.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2439 -212.1851 -252.9092 -11.5541 -18.5711 -13.2293

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