GENERAL INFO

Title: 79-Rh2-Ac4-C-pCF3Ph-CO2CH2CF3-CH4_Ethoxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95497
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C20H22F6O10Rh2
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: -2345.97546787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5723 -1.9375 -4.4853 5.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9307 -247.1909 -243.4645 0.2848 -0.2916 20.3468

JOB |

Energies

Energy Value Units
SCF Done: -2345.97546787 Eh
Zero-point correction 0.416578 Eh
Thermal correction to Energy 0.458165 Eh
Thermal correction to Enthalpy 0.459109 Eh
Thermal correction to Gibbs Free Energy 0.337905 Eh
Sum of electronic and zero-point Energies -2345.558890 Eh
Sum of electronic and thermal Energies -2345.517303 Eh
Sum of electronic and thermal Enthalpies -2345.516359 Eh
Sum of electronic and thermal Free Energies -2345.637563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5723 -1.9375 -4.4853 5.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9307 -247.1909 -243.4645 0.2848 -0.2916 20.3468

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