ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1 0 1 0 1

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: -1476.85366829 Eh
low model 0.367661513557 Eh
high model -1476.853668287104 Eh
low real 0.378371317189 Eh
Oniom : Extrapolated energy -1476.842958483473 Eh

Energy Value Units
HF 0.3676615 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8145 7.2831 -1.1415 7.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5016 -207.2703 -177.0063 -11.1372 -0.4875 2.9790

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