GENERAL INFO

Title: c5ab-co3d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320605
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: -1742.73806282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8024 -2.6746 5.5540 7.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1222 -125.3882 -156.2787 17.5823 -5.6932 16.2892

JOB |

Energies

Energy Value Units
SCF Done: -1742.73806282 Eh
Zero-point correction 0.261222 Eh
Thermal correction to Energy 0.285663 Eh
Thermal correction to Enthalpy 0.286607 Eh
Thermal correction to Gibbs Free Energy 0.202652 Eh
Sum of electronic and zero-point Energies -1742.476841 Eh
Sum of electronic and thermal Energies -1742.452400 Eh
Sum of electronic and thermal Enthalpies -1742.451455 Eh
Sum of electronic and thermal Free Energies -1742.535411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8024 -2.6746 5.5540 7.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1222 -125.3882 -156.2788 17.5823 -5.6932 16.2892

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