ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

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

JOB |

Energies

Energy Value Units
SCF Done: -1149.06658742 Eh

Energy Value Units
HF -1149.0665874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3390 1.6734 -1.1797 9.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9275 -161.7133 -148.7523 0.9465 1.2727 4.5420

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