GENERAL INFO

Title: /OATS pNO2-pCOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42625
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H19CuIN3O3
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: -1600.92244578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5946 2.4814 -14.4254 19.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3428 -231.9395 -234.9118 -1.4389 -15.5596 52.3609

JOB |

Energies

Energy Value Units
SCF Done: -1600.92244578 Eh
Zero-point correction 0.392951 Eh
Thermal correction to Energy 0.423112 Eh
Thermal correction to Enthalpy 0.424056 Eh
Thermal correction to Gibbs Free Energy 0.326002 Eh
Sum of electronic and zero-point Energies -1600.529494 Eh
Sum of electronic and thermal Energies -1600.499334 Eh
Sum of electronic and thermal Enthalpies -1600.498390 Eh
Sum of electronic and thermal Free Energies -1600.596444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5946 2.4814 -14.4254 19.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3428 -231.9394 -234.9119 -1.4389 -15.5596 52.3608

Report data Creative Commons License
This HTML file Creative Commons License