GENERAL INFO

Title: /OATS mNO2-pMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42699
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H19CuIN3O2
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: -1487.58443240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7605 4.8627 -5.1145 10.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1817 -231.7224 -174.7833 8.4334 11.6214 45.9677

JOB |

Energies

Energy Value Units
SCF Done: -1487.58443240 Eh
Zero-point correction 0.382630 Eh
Thermal correction to Energy 0.411282 Eh
Thermal correction to Enthalpy 0.412226 Eh
Thermal correction to Gibbs Free Energy 0.317815 Eh
Sum of electronic and zero-point Energies -1487.201802 Eh
Sum of electronic and thermal Energies -1487.173151 Eh
Sum of electronic and thermal Enthalpies -1487.172207 Eh
Sum of electronic and thermal Free Energies -1487.266617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7604 4.8627 -5.1145 10.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1817 -231.7223 -174.7833 8.4334 11.6214 45.9675

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