GENERAL INFO

Title: c3ab-co3a-s13f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320616
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: -1742.73563974 Eh
Zero-point correction 0.261962 Eh
Thermal correction to Energy 0.285966 Eh
Thermal correction to Enthalpy 0.286911 Eh
Thermal correction to Gibbs Free Energy 0.206291 Eh
Sum of electronic and zero-point Energies -1742.473677 Eh
Sum of electronic and thermal Energies -1742.449673 Eh
Sum of electronic and thermal Enthalpies -1742.448729 Eh
Sum of electronic and thermal Free Energies -1742.529348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6882 -3.2554 5.4483 7.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3220 -140.2938 -142.8568 6.7345 -14.7854 -0.6717

Report data Creative Commons License
This HTML file Creative Commons License