GENERAL INFO

Title: c3ab-co3b-s14f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320615
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: -1742.73613331 Eh
Zero-point correction 0.262267 Eh
Thermal correction to Energy 0.285817 Eh
Thermal correction to Enthalpy 0.286762 Eh
Thermal correction to Gibbs Free Energy 0.208186 Eh
Sum of electronic and zero-point Energies -1742.473866 Eh
Sum of electronic and thermal Energies -1742.450316 Eh
Sum of electronic and thermal Enthalpies -1742.449372 Eh
Sum of electronic and thermal Free Energies -1742.527947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5993 -0.5942 5.0174 6.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2371 -131.5620 -163.6855 22.9492 -10.7645 -10.3030

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