ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -10104.8498426 Eh

Energy Value Units
HF -10104.8501926 Eh

Spin

S^2

S**2 before annihilation = 2.0273

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3583 -2.6675 -8.5787 8.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.9760 -459.8492 -464.9915 -4.6917 -8.1913 -18.7888

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