GENERAL INFO

Title: c5ab-ircf3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320685
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C14H17NO5Rh
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: -1084.72293658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4676 -4.4295 2.5688 6.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7304 -113.8296 -120.4774 -15.2579 8.9771 7.4831

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