ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3 0 3 0 3

QM/MM section

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1468.40409295 Eh
low model 0.310908810976 Eh
high model -1468.404092953352 Eh
low real 0.316204675033 Eh
Oniom : Extrapolated energy -1468.398797089295 Eh

Energy Value Units
HF 0.3109088 Eh

Spin

S^2

S**2 before annihilation = 2.0097

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7066 9.3538 1.9376 9.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1621 -204.6369 -169.2038 -10.0080 11.5853 -14.2322

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