ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent o-Xylene
Eps= 2.545400
Eps(inf)= 2.266530

JOB |

Energies

Energy Value Units
SCF Done: -2993.94930150 Eh

Energy Value Units
HF -2993.9493015 Eh

Spin

S^2

S**2 before annihilation = 2.0048

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3864 5.6654 -5.8832 11.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.5236 -217.7716 -260.6875 10.0087 11.9617 -17.6908

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