GENERAL INFO

Title: 83-Rh2-Ac4-CHCF3-CH4_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95492
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C11H17F3O8Rh2
Calculation type: Geometry optimization Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -1549.96795377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6069 -0.8826 -4.7773 6.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4706 -147.5335 -174.8381 -3.0137 -7.5482 3.5660

JOB |

Energies

Energy Value Units
SCF Done: -1549.96795377 Eh
Zero-point correction 0.286791 Eh
Thermal correction to Energy 0.315485 Eh
Thermal correction to Enthalpy 0.316430 Eh
Thermal correction to Gibbs Free Energy 0.225000 Eh
Sum of electronic and zero-point Energies -1549.681163 Eh
Sum of electronic and thermal Energies -1549.652468 Eh
Sum of electronic and thermal Enthalpies -1549.651524 Eh
Sum of electronic and thermal Free Energies -1549.742953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6069 -0.8826 -4.7772 6.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4706 -147.5335 -174.8380 -3.0137 -7.5482 3.5660

Report data Creative Commons License
This HTML file Creative Commons License