GENERAL INFO

Title: c3a-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320634
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: -1742.76056772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6445 -3.7459 4.3989 9.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9878 -143.3389 -131.7777 -8.4111 -8.1294 2.4707

JOB |

Energies

Energy Value Units
SCF Done: -1742.76056772 Eh
Zero-point correction 0.266744 Eh
Thermal correction to Energy 0.291191 Eh
Thermal correction to Enthalpy 0.292135 Eh
Thermal correction to Gibbs Free Energy 0.210914 Eh
Sum of electronic and zero-point Energies -1742.493823 Eh
Sum of electronic and thermal Energies -1742.469377 Eh
Sum of electronic and thermal Enthalpies -1742.468432 Eh
Sum of electronic and thermal Free Energies -1742.549654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6445 -3.7459 4.3988 9.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9878 -143.3389 -131.7777 -8.4111 -8.1294 2.4707

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