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: -2828.11899234 Eh

Energy Value Units
HF -2828.1189923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1904 -4.8909 -0.4725 5.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.3449 -288.5015 -311.4263 -13.8123 0.2584 6.7719

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