GENERAL INFO

Title: c3ab-cmda-pre1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320604
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: -1742.75936107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4288 -2.8330 1.6070 5.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7637 -134.2979 -138.1473 -4.1111 -8.9210 -16.6403

JOB |

Energies

Energy Value Units
SCF Done: -1742.75936107 Eh
Zero-point correction 0.263657 Eh
Thermal correction to Energy 0.286990 Eh
Thermal correction to Enthalpy 0.287934 Eh
Thermal correction to Gibbs Free Energy 0.209835 Eh
Sum of electronic and zero-point Energies -1742.495704 Eh
Sum of electronic and thermal Energies -1742.472371 Eh
Sum of electronic and thermal Enthalpies -1742.471427 Eh
Sum of electronic and thermal Free Energies -1742.549526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4288 -2.8330 1.6070 5.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7637 -134.2979 -138.1473 -4.1111 -8.9210 -16.6403

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