GENERAL INFO

Title: 69-Rh2-Ac4-CHCF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95507
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C10H13F3O8Rh2
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: -1509.44769548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4942 1.1028 -0.9501 1.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2836 -137.3525 -171.7086 1.0084 -3.9759 0.6560

JOB |

Energies

Energy Value Units
SCF Done: -1509.44769548 Eh
Zero-point correction 0.240484 Eh
Thermal correction to Energy 0.267681 Eh
Thermal correction to Enthalpy 0.268625 Eh
Thermal correction to Gibbs Free Energy 0.179366 Eh
Sum of electronic and zero-point Energies -1509.207212 Eh
Sum of electronic and thermal Energies -1509.180014 Eh
Sum of electronic and thermal Enthalpies -1509.179070 Eh
Sum of electronic and thermal Free Energies -1509.268329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4942 1.1028 -0.9501 1.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2836 -137.3525 -171.7086 1.0084 -3.9759 0.6559

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