GENERAL INFO

Title: /Epimerization_of_the_3R_S_center EpiI1_CisDD_to_TransDU_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19346
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C22H29NO2
Calculation type: Geometry optimization Minimum
Method(s): RM062X - 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
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1059.70599279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1985 6.2133 8.7274 10.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4086 -138.7620 -154.0016 4.6203 2.7772 6.7954

JOB |

Energies

Energy Value Units
SCF Done: -1059.70599279 Eh
Zero-point correction 0.470448 Eh
Thermal correction to Energy 0.494779 Eh
Thermal correction to Enthalpy 0.495723 Eh
Thermal correction to Gibbs Free Energy 0.417494 Eh
Sum of electronic and zero-point Energies -1059.235545 Eh
Sum of electronic and thermal Energies -1059.211214 Eh
Sum of electronic and thermal Enthalpies -1059.210269 Eh
Sum of electronic and thermal Free Energies -1059.288499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1985 6.2133 8.7274 10.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4086 -138.7620 -154.0016 4.6203 2.7772 6.7954

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