ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -5534.83521639 Eh

Energy Value Units
HF -5534.8352164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3912 -4.6733 -4.0320 9.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.0217 -332.2670 -326.5904 -28.9741 -13.1589 -5.7176

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