GENERAL INFO

Title: c5ab-cmda-pre1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320598
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -1742.76709490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1040 7.2241 1.7689 10.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2001 -161.2654 -156.7376 26.1049 9.9897 -18.4224

JOB |

Energies

Energy Value Units
SCF Done: -1742.76709490 Eh
Zero-point correction 0.263894 Eh
Thermal correction to Energy 0.287589 Eh
Thermal correction to Enthalpy 0.288533 Eh
Thermal correction to Gibbs Free Energy 0.206855 Eh
Sum of electronic and zero-point Energies -1742.503201 Eh
Sum of electronic and thermal Energies -1742.479506 Eh
Sum of electronic and thermal Enthalpies -1742.478562 Eh
Sum of electronic and thermal Free Energies -1742.560240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1040 7.2241 1.7689 10.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2001 -161.2654 -156.7376 26.1048 9.9897 -18.4224

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