ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1968.82808174 Eh

Energy Value Units
HF -1968.8280817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8764 1.4117 -3.0225 5.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4283 -227.0570 -205.7132 -1.2444 24.0286 -2.7307

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