GENERAL INFO

Title: /Epimerization_of_the_3R_S_center EpiI1_CisDD_to_TransDU_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19332
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C23H31NO2
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: -1098.97159709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9333 5.7627 8.5385 11.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2622 -142.2243 -159.5983 1.3292 0.9159 6.6893

JOB |

Energies

Energy Value Units
SCF Done: -1098.97159709 Eh
Zero-point correction 0.498145 Eh
Thermal correction to Energy 0.524418 Eh
Thermal correction to Enthalpy 0.525363 Eh
Thermal correction to Gibbs Free Energy 0.442010 Eh
Sum of electronic and zero-point Energies -1098.473452 Eh
Sum of electronic and thermal Energies -1098.447179 Eh
Sum of electronic and thermal Enthalpies -1098.446234 Eh
Sum of electronic and thermal Free Energies -1098.529587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9333 5.7627 8.5385 11.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2622 -142.2243 -159.5983 1.3292 0.9159 6.6893

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