GENERAL INFO

Title: /Epimerization_of_the_3R_S_center EpiT1_CisDD_to_TransDU_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19354
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C22H28ClNO2
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: -1519.15410574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7111 3.1282 8.6768 9.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0887 -152.1233 -167.2976 9.5535 -3.4736 4.9706

JOB |

Energies

Energy Value Units
SCF Done: -1519.15410574 Eh
Zero-point correction 0.457547 Eh
Thermal correction to Energy 0.482744 Eh
Thermal correction to Enthalpy 0.483688 Eh
Thermal correction to Gibbs Free Energy 0.403601 Eh
Sum of electronic and zero-point Energies -1518.696558 Eh
Sum of electronic and thermal Energies -1518.671361 Eh
Sum of electronic and thermal Enthalpies -1518.670417 Eh
Sum of electronic and thermal Free Energies -1518.750505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7111 3.1282 8.6768 9.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0887 -152.1233 -167.2975 9.5535 -3.4737 4.9706

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