GENERAL INFO

Title: c3ab-cmdb-cp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320714
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: -1939.33492029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2389 3.0161 8.5303 9.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0398 -170.7897 -205.7952 9.9615 -9.9017 -15.6098

JOB |

Energies

Energy Value Units
SCF Done: -1939.33492029 Eh
Zero-point correction 0.402685 Eh
Thermal correction to Energy 0.434709 Eh
Thermal correction to Enthalpy 0.435654 Eh
Thermal correction to Gibbs Free Energy 0.340373 Eh
Sum of electronic and zero-point Energies -1938.932235 Eh
Sum of electronic and thermal Energies -1938.900211 Eh
Sum of electronic and thermal Enthalpies -1938.899267 Eh
Sum of electronic and thermal Free Energies -1938.994547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2389 3.0161 8.5303 9.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0398 -170.7897 -205.7952 9.9615 -9.9017 -15.6098

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