GENERAL INFO

Title: /pNO2Ph_Bpin/pNMe2_PhI Cu_Phen_pNO2PhpNMe2Ph_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42902
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H22CuIN4O2
Calculation type: Geometry optimization Minimum
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: -1582.38742257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8322 -4.5774 2.3753 6.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3368 -249.6973 -203.1177 -18.7723 1.6922 43.6328

JOB |

Energies

Energy Value Units
SCF Done: -1582.38742257 Eh
Zero-point correction 0.432801 Eh
Thermal correction to Energy 0.463952 Eh
Thermal correction to Enthalpy 0.464897 Eh
Thermal correction to Gibbs Free Energy 0.365328 Eh
Sum of electronic and zero-point Energies -1581.954621 Eh
Sum of electronic and thermal Energies -1581.923470 Eh
Sum of electronic and thermal Enthalpies -1581.922526 Eh
Sum of electronic and thermal Free Energies -1582.022095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8321 -4.5774 2.3753 6.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3370 -249.6973 -203.1178 -18.7724 1.6922 43.6329

Report data Creative Commons License
This HTML file Creative Commons License