GENERAL INFO

Title: 70-Rh2-Ac4-CHCO2Et-CH4_Ethoxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95505
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: -1480.15634442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 -2.1091 -3.4475 4.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6249 -154.8380 -182.9244 8.1097 1.4292 12.2440

JOB |

Energies

Energy Value Units
SCF Done: -1480.15634442 Eh
Zero-point correction 0.353182 Eh
Thermal correction to Energy 0.387171 Eh
Thermal correction to Enthalpy 0.388115 Eh
Thermal correction to Gibbs Free Energy 0.282541 Eh
Sum of electronic and zero-point Energies -1479.803163 Eh
Sum of electronic and thermal Energies -1479.769174 Eh
Sum of electronic and thermal Enthalpies -1479.768230 Eh
Sum of electronic and thermal Free Energies -1479.873804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 -2.1091 -3.4475 4.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6249 -154.8380 -182.9244 8.1097 1.4292 12.2440

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