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: -1468.40758045 Eh
low model 17.072222588965 Eh
high model -1468.407580454154 Eh
low real 17.074865910840 Eh
Oniom : Extrapolated energy -1468.404937132279 Eh

Energy Value Units
HF 17.0722226 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8849 5.5012 0.8446 5.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9606 -204.1792 -175.6987 -12.2624 -3.5040 3.7632

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