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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -2498.22287726 Eh

Energy Value Units
HF -2498.2228773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6141 -4.7970 -6.2455 8.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.6084 -293.6249 -286.2981 13.0623 12.4589 -23.2306

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