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: -9697.58351753 Eh

Energy Value Units
HF -9697.5835175 Eh

Spin

S^2

S**2 before annihilation = 2.0262

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0854 -1.9995 -2.1069 8.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-512.1767 -510.1261 -499.9192 20.6817 -19.9209 -0.8555

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