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: -1777.99759236 Eh
low model 3.044922393378 Eh
high model -1777.997592364738 Eh
low real 3.054801770606 Eh
Oniom : Extrapolated energy -1777.987712987510 Eh

Energy Value Units
HF 3.0449224 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3136 7.1979 -3.6085 8.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7990 -246.7197 -217.3714 -17.5452 10.5537 6.4047

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