GENERAL INFO

Title: c5ab-co3a-irc-rm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320708
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: -1742.78088305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1175 3.9938 -1.1275 4.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1727 -137.8279 -160.8817 -15.2820 25.2100 -4.1978

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