GENERAL INFO

Title: /Epimerization_of_the_3R_S_center EpiT1_CisDD_to_TransDU_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19333
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C23H31NO2
Calculation type: Geometry optimization TS
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: -1098.97095042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0710 4.6560 7.8581 9.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0961 -143.9901 -161.7674 -0.1675 -0.2985 4.4964

JOB |

Energies

Energy Value Units
SCF Done: -1098.97095042 Eh
Zero-point correction 0.494890 Eh
Thermal correction to Energy 0.520647 Eh
Thermal correction to Enthalpy 0.521591 Eh
Thermal correction to Gibbs Free Energy 0.440086 Eh
Sum of electronic and zero-point Energies -1098.476061 Eh
Sum of electronic and thermal Energies -1098.450304 Eh
Sum of electronic and thermal Enthalpies -1098.449360 Eh
Sum of electronic and thermal Free Energies -1098.530865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0710 4.6560 7.8581 9.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0962 -143.9901 -161.7674 -0.1675 -0.2985 4.4964

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