GENERAL INFO

Title: /OATS pOH-mNH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42621
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H19CuIN3O
Calculation type: Geometry optimization TS
Method(s): RB3LYP - 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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1374.33278704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7927 0.0971 -6.1877 10.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9687 -161.1061 -173.4723 -6.4400 8.4820 39.6149

JOB |

Energies

Energy Value Units
SCF Done: -1374.33278704 Eh
Zero-point correction 0.373113 Eh
Thermal correction to Energy 0.399947 Eh
Thermal correction to Enthalpy 0.400891 Eh
Thermal correction to Gibbs Free Energy 0.312357 Eh
Sum of electronic and zero-point Energies -1373.959674 Eh
Sum of electronic and thermal Energies -1373.932840 Eh
Sum of electronic and thermal Enthalpies -1373.931896 Eh
Sum of electronic and thermal Free Energies -1374.020430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7927 0.0971 -6.1877 10.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9687 -161.1062 -173.4723 -6.4400 8.4820 39.6149

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