GENERAL INFO

Title: c3ab-cmda
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320597
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: -1742.75899189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1931 -2.7723 1.3998 5.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0265 -134.9373 -136.5771 -3.6128 -9.4202 -16.5824

JOB |

Energies

Energy Value Units
SCF Done: -1742.75899189 Eh
Zero-point correction 0.262503 Eh
Thermal correction to Energy 0.286193 Eh
Thermal correction to Enthalpy 0.287137 Eh
Thermal correction to Gibbs Free Energy 0.207800 Eh
Sum of electronic and zero-point Energies -1742.496489 Eh
Sum of electronic and thermal Energies -1742.472799 Eh
Sum of electronic and thermal Enthalpies -1742.471855 Eh
Sum of electronic and thermal Free Energies -1742.551192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1931 -2.7723 1.3998 5.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0265 -134.9373 -136.5771 -3.6128 -9.4202 -16.5824

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