GENERAL INFO

Title: 66-Rh2-Ac4-CHCO2Et
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95509
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C12H18O10Rh2
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: -1439.62660272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4256 -1.9380 -3.3872 3.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9014 -146.3185 -174.2137 8.1593 0.7198 13.0529

JOB |

Energies

Energy Value Units
SCF Done: -1439.62660272 Eh
Zero-point correction 0.306526 Eh
Thermal correction to Energy 0.336257 Eh
Thermal correction to Enthalpy 0.337201 Eh
Thermal correction to Gibbs Free Energy 0.241071 Eh
Sum of electronic and zero-point Energies -1439.320077 Eh
Sum of electronic and thermal Energies -1439.290346 Eh
Sum of electronic and thermal Enthalpies -1439.289402 Eh
Sum of electronic and thermal Free Energies -1439.385532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4256 -1.9380 -3.3872 3.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9014 -146.3185 -174.2137 8.1593 0.7198 13.0529

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