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: -2045.23493578 Eh

Energy Value Units
HF -2045.2349358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1420 7.8244 -17.5985 20.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5373 -214.7553 -157.3343 9.4785 -12.5772 -42.3798

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