GENERAL INFO

Title: c5ab-cmdb-irc-r
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320652
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C14H17ClNO5Rh
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: -1545.12044516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3860 9.5012 -1.5665 11.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7022 -156.7929 -151.4841 4.9916 -10.3283 8.8316

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