GENERAL INFO

Title: /Epimerization_of_the_3R_S_center EpiI2_CisDD_to_TransDU_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19351
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C22H28ClNO2
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: -1519.17352128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3809 5.7420 2.9953 7.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6669 -144.6347 -164.6104 -23.7146 0.5052 4.9462

JOB |

Energies

Energy Value Units
SCF Done: -1519.17352128 Eh
Zero-point correction 0.460088 Eh
Thermal correction to Energy 0.486109 Eh
Thermal correction to Enthalpy 0.487053 Eh
Thermal correction to Gibbs Free Energy 0.402513 Eh
Sum of electronic and zero-point Energies -1518.713434 Eh
Sum of electronic and thermal Energies -1518.687412 Eh
Sum of electronic and thermal Enthalpies -1518.686468 Eh
Sum of electronic and thermal Free Energies -1518.771009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3808 5.7420 2.9953 7.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6668 -144.6347 -164.6104 -23.7146 0.5051 4.9462

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