GENERAL INFO

Title: c3ab-cmdb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320596
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: -1742.76504944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2340 4.2486 -7.8167 8.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7340 -143.9852 -173.2623 -11.2700 -4.5464 17.8356

JOB |

Energies

Energy Value Units
SCF Done: -1742.76504944 Eh
Zero-point correction 0.263175 Eh
Thermal correction to Energy 0.286502 Eh
Thermal correction to Enthalpy 0.287446 Eh
Thermal correction to Gibbs Free Energy 0.209872 Eh
Sum of electronic and zero-point Energies -1742.501874 Eh
Sum of electronic and thermal Energies -1742.478547 Eh
Sum of electronic and thermal Enthalpies -1742.477603 Eh
Sum of electronic and thermal Free Energies -1742.555178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2340 4.2486 -7.8167 8.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7340 -143.9852 -173.2623 -11.2700 -4.5464 17.8356

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