GENERAL INFO

Title: /OATS pNO2-pOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42624
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H17CuIN3O3
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: -1523.48425348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6156 2.5118 -11.4603 13.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7476 -216.1557 -219.1348 15.4429 13.6605 60.4073

JOB |

Energies

Energy Value Units
SCF Done: -1523.48425348 Eh
Zero-point correction 0.359256 Eh
Thermal correction to Energy 0.387154 Eh
Thermal correction to Enthalpy 0.388098 Eh
Thermal correction to Gibbs Free Energy 0.296242 Eh
Sum of electronic and zero-point Energies -1523.124998 Eh
Sum of electronic and thermal Energies -1523.097100 Eh
Sum of electronic and thermal Enthalpies -1523.096156 Eh
Sum of electronic and thermal Free Energies -1523.188011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6156 2.5118 -11.4603 13.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7475 -216.1557 -219.1349 15.4429 13.6605 60.4072

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