GENERAL INFO

Title: 81-Rh2-Ac4-C-pCF3Ph-CO2CH2CF3-CH4_Oxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95495
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C20H22F6O10Rh2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2345.97313421 Eh
Zero-point correction 0.416864 Eh
Thermal correction to Energy 0.458264 Eh
Thermal correction to Enthalpy 0.459208 Eh
Thermal correction to Gibbs Free Energy 0.338885 Eh
Sum of electronic and zero-point Energies -2345.556270 Eh
Sum of electronic and thermal Energies -2345.514870 Eh
Sum of electronic and thermal Enthalpies -2345.513926 Eh
Sum of electronic and thermal Free Energies -2345.634250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3881 0.1158 -4.6155 5.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6457 -240.5400 -242.7331 -12.1527 2.6155 12.4488

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