GENERAL INFO

Title: 76-Rh2-Ac4-C-Ph-CO2Et-CH4_Oxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95499
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C19H26O10Rh2
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: -1711.25974857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2567 0.3522 -5.6048 6.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6056 -179.1806 -204.4771 15.0446 -8.7584 0.4789

JOB |

Energies

Energy Value Units
SCF Done: -1711.25974857 Eh
Zero-point correction 0.435752 Eh
Thermal correction to Energy 0.474147 Eh
Thermal correction to Enthalpy 0.475091 Eh
Thermal correction to Gibbs Free Energy 0.361377 Eh
Sum of electronic and zero-point Energies -1710.823997 Eh
Sum of electronic and thermal Energies -1710.785602 Eh
Sum of electronic and thermal Enthalpies -1710.784658 Eh
Sum of electronic and thermal Free Energies -1710.898371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2567 0.3522 -5.6048 6.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6056 -179.1806 -204.4771 15.0446 -8.7584 0.4789

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