GENERAL INFO

Title: carb-cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320739
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C11H15ClO3RhNa
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: -1386.94672175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3020 2.0799 5.1205 7.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9647 -123.8247 -115.4263 15.9541 14.8572 2.0722

JOB |

Energies

Energy Value Units
SCF Done: -1386.94672175 Eh
Zero-point correction 0.244749 Eh
Thermal correction to Energy 0.265921 Eh
Thermal correction to Enthalpy 0.266865 Eh
Thermal correction to Gibbs Free Energy 0.193851 Eh
Sum of electronic and zero-point Energies -1386.701973 Eh
Sum of electronic and thermal Energies -1386.680801 Eh
Sum of electronic and thermal Enthalpies -1386.679856 Eh
Sum of electronic and thermal Free Energies -1386.752871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3020 2.0799 5.1205 7.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9647 -123.8247 -115.4263 15.9541 14.8572 2.0722

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