GENERAL INFO

Title: /Figure2 migratory dominates cpp_highE_reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/503357
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C18H22O8Rh2
Calculation type: Geometry optimization Minimum
Method(s): - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1519.83066105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4043 3.3775 -0.3930 8.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6114 -163.7946 -177.3132 7.0465 -6.0827 3.0849

JOB |

Energies

Energy Value Units
SCF Done: -1519.83066105 Eh
Zero-point correction 0.382595 Eh
Thermal correction to Energy 0.413391 Eh
Thermal correction to Enthalpy 0.414335 Eh
Thermal correction to Gibbs Free Energy 0.319155 Eh
Sum of electronic and zero-point Energies -1519.448066 Eh
Sum of electronic and thermal Energies -1519.417270 Eh
Sum of electronic and thermal Enthalpies -1519.416326 Eh
Sum of electronic and thermal Free Energies -1519.511506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4043 3.3775 -0.3930 8.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6113 -163.7946 -177.3132 7.0465 -6.0826 3.0849

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