GENERAL INFO

Title: 77-Rh2-Ac4-C-Ph-CO2Et-CH4_Oxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95498
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C19H26O10Rh2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1711.22145924 Eh
Zero-point correction 0.435586 Eh
Thermal correction to Energy 0.471589 Eh
Thermal correction to Enthalpy 0.472533 Eh
Thermal correction to Gibbs Free Energy 0.365199 Eh
Sum of electronic and zero-point Energies -1710.785873 Eh
Sum of electronic and thermal Energies -1710.749870 Eh
Sum of electronic and thermal Enthalpies -1710.748926 Eh
Sum of electronic and thermal Free Energies -1710.856260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5306 1.8983 -4.7590 5.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1286 -178.1471 -210.6848 1.5667 -3.9501 2.9771

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