GENERAL INFO

Title: c5ab-cmdb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320594
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C13H14ClNO6RhNa
Calculation type: Geometry optimization TS
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: -1742.75949140 Eh
Zero-point correction 0.263937 Eh
Thermal correction to Energy 0.287587 Eh
Thermal correction to Enthalpy 0.288531 Eh
Thermal correction to Gibbs Free Energy 0.206389 Eh
Sum of electronic and zero-point Energies -1742.495555 Eh
Sum of electronic and thermal Energies -1742.471905 Eh
Sum of electronic and thermal Enthalpies -1742.470960 Eh
Sum of electronic and thermal Free Energies -1742.553102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3765 7.5886 -5.5176 10.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5403 -157.7369 -151.5820 -26.7528 14.8489 17.3584

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