GENERAL INFO

Title: c3ab-co3a-irc-rm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320712
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C13H14ClNO6RhNa
Calculation type: Single point Structure
Method(s): - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

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: -1742.78760366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6868 -0.3303 5.4941 5.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7869 -146.8108 -142.8404 7.5437 -18.6197 -4.6924

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