GENERAL INFO

Title: c5ab-co3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320608
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C13H14ClNO6RhNa
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -1742.74200211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9385 5.3563 -2.3060 7.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0927 -139.0325 -162.0773 9.4841 27.3773 9.2334

JOB |

Energies

Energy Value Units
SCF Done: -1742.74200211 Eh
Zero-point correction 0.261565 Eh
Thermal correction to Energy 0.285881 Eh
Thermal correction to Enthalpy 0.286825 Eh
Thermal correction to Gibbs Free Energy 0.203887 Eh
Sum of electronic and zero-point Energies -1742.480437 Eh
Sum of electronic and thermal Energies -1742.456121 Eh
Sum of electronic and thermal Enthalpies -1742.455177 Eh
Sum of electronic and thermal Free Energies -1742.538115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9385 5.3563 -2.3060 7.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0927 -139.0325 -162.0773 9.4841 27.3773 9.2334

Report data Creative Commons License
This HTML file Creative Commons License