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: -2498.15858047 Eh

Energy Value Units
HF -2498.1585805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9651 2.3092 2.3668 5.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.3827 -257.9754 -276.6326 5.6397 -17.3508 -6.4134

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