GENERAL INFO

Title: 68-Rh2-Ac4-C-pCF3Ph-CO2CH2CF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95506
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C19H18F6O10Rh2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -2305.47530285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1861 1.3087 -4.6064 4.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8361 -221.4396 -230.7086 3.4323 0.2520 13.6084

JOB |

Energies

Energy Value Units
SCF Done: -2305.47530285 Eh
Zero-point correction 0.370921 Eh
Thermal correction to Energy 0.410287 Eh
Thermal correction to Enthalpy 0.411232 Eh
Thermal correction to Gibbs Free Energy 0.294283 Eh
Sum of electronic and zero-point Energies -2305.104382 Eh
Sum of electronic and thermal Energies -2305.065015 Eh
Sum of electronic and thermal Enthalpies -2305.064071 Eh
Sum of electronic and thermal Free Energies -2305.181019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1861 1.3087 -4.6064 4.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8360 -221.4395 -230.7085 3.4323 0.2520 13.6083

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