GENERAL INFO

Title: c5a-iso-s9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320621
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C13H14ClNO6RhNa
Calculation type: Geometry optimization Minimum
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: -1742.76751129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1088 -1.1239 -0.5621 2.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4496 -131.8468 -144.4846 1.5332 -7.2120 4.7180

JOB |

Energies

Energy Value Units
SCF Done: -1742.76751129 Eh
Zero-point correction 0.267221 Eh
Thermal correction to Energy 0.291250 Eh
Thermal correction to Enthalpy 0.292194 Eh
Thermal correction to Gibbs Free Energy 0.211608 Eh
Sum of electronic and zero-point Energies -1742.500290 Eh
Sum of electronic and thermal Energies -1742.476262 Eh
Sum of electronic and thermal Enthalpies -1742.475317 Eh
Sum of electronic and thermal Free Energies -1742.555904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1087 -1.1239 -0.5621 2.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4496 -131.8468 -144.4846 1.5332 -7.2120 4.7180

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