GENERAL INFO

Title: 72-Rh2-Ac4-CHCO2Et-CH4_Oxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95503
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C13H22O10Rh2
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: -1480.15773763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5884 -2.2099 -3.3594 4.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3918 -154.0248 -182.0920 7.8921 1.6609 10.6506

JOB |

Energies

Energy Value Units
SCF Done: -1480.15773763 Eh
Zero-point correction 0.353404 Eh
Thermal correction to Energy 0.387252 Eh
Thermal correction to Enthalpy 0.388196 Eh
Thermal correction to Gibbs Free Energy 0.283102 Eh
Sum of electronic and zero-point Energies -1479.804333 Eh
Sum of electronic and thermal Energies -1479.770486 Eh
Sum of electronic and thermal Enthalpies -1479.769541 Eh
Sum of electronic and thermal Free Energies -1479.874635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5884 -2.2099 -3.3594 4.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3918 -154.0248 -182.0920 7.8921 1.6609 10.6506

Report data Creative Commons License
This HTML file Creative Commons License