GENERAL INFO

Title: c3ab-cmdb-pre4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320600
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: -1742.76693709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0594 1.0431 -7.4428 7.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7201 -135.4039 -176.1654 -11.9501 -3.7373 5.9155

JOB |

Energies

Energy Value Units
SCF Done: -1742.76693709 Eh
Zero-point correction 0.263212 Eh
Thermal correction to Energy 0.286499 Eh
Thermal correction to Enthalpy 0.287443 Eh
Thermal correction to Gibbs Free Energy 0.209100 Eh
Sum of electronic and zero-point Energies -1742.503725 Eh
Sum of electronic and thermal Energies -1742.480438 Eh
Sum of electronic and thermal Enthalpies -1742.479494 Eh
Sum of electronic and thermal Free Energies -1742.557837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0594 1.0431 -7.4428 7.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7201 -135.4039 -176.1654 -11.9501 -3.7373 5.9155

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