GENERAL INFO

Title: 78-Rh2-Ac4-C-pCF3Ph-CO2CH2CF3-CH4_Ethoxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95496
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C20H22F6O10Rh2
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: -2346.00613826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0181 1.3164 -4.3234 4.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7363 -230.0481 -240.1511 3.7899 1.6683 13.6466

JOB |

Energies

Energy Value Units
SCF Done: -2346.00613826 Eh
Zero-point correction 0.417187 Eh
Thermal correction to Energy 0.461085 Eh
Thermal correction to Enthalpy 0.462029 Eh
Thermal correction to Gibbs Free Energy 0.333204 Eh
Sum of electronic and zero-point Energies -2345.588951 Eh
Sum of electronic and thermal Energies -2345.545054 Eh
Sum of electronic and thermal Enthalpies -2345.544110 Eh
Sum of electronic and thermal Free Energies -2345.672934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0181 1.3164 -4.3235 4.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7362 -230.0481 -240.1511 3.7899 1.6683 13.6466

Report data Creative Commons License
This HTML file Creative Commons License