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: -1468.42811772 Eh
low model 0.408873767351 Eh
high model -1468.428117720576 Eh
low real 0.418450939769 Eh
Oniom : Extrapolated energy -1468.418540548159 Eh

Energy Value Units
HF 0.4088738 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4257 7.1656 6.2722 10.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4654 -194.3401 -179.3287 -1.0145 -9.8690 -19.5943

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