GENERAL INFO

Title: c5ab-co3a-cp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320715
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C18H24ClNO6RhNa
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: -1939.31760728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7615 -6.2248 1.4796 7.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3479 -179.9191 -186.3370 6.7788 -24.0498 13.8674

JOB |

Energies

Energy Value Units
SCF Done: -1939.31760728 Eh
Zero-point correction 0.401145 Eh
Thermal correction to Energy 0.434010 Eh
Thermal correction to Enthalpy 0.434955 Eh
Thermal correction to Gibbs Free Energy 0.334551 Eh
Sum of electronic and zero-point Energies -1938.916462 Eh
Sum of electronic and thermal Energies -1938.883597 Eh
Sum of electronic and thermal Enthalpies -1938.882653 Eh
Sum of electronic and thermal Free Energies -1938.983056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7615 -6.2248 1.4796 7.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3479 -179.9191 -186.3370 6.7788 -24.0498 13.8674

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