GENERAL INFO

Title: c5ab-co3b-s9f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320613
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C13H14ClNO6RhNa
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 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: -1742.74052990 Eh
Zero-point correction 0.262866 Eh
Thermal correction to Energy 0.285934 Eh
Thermal correction to Enthalpy 0.286878 Eh
Thermal correction to Gibbs Free Energy 0.207573 Eh
Sum of electronic and zero-point Energies -1742.477664 Eh
Sum of electronic and thermal Energies -1742.454596 Eh
Sum of electronic and thermal Enthalpies -1742.453652 Eh
Sum of electronic and thermal Free Energies -1742.532957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2487 8.5592 3.4379 10.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3180 -152.1669 -155.2918 -10.8358 15.9050 -10.6690

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