GENERAL INFO

Title: /pNMe2_Bpin/pNO2_PhI Cu_Phen_pNMe2PhpNO2Ph_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42929
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: -1582.38700392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0875 -27.7863 1.2859 29.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6955 -271.7269 -212.5061 9.1161 -32.2076 -3.6065

JOB |

Energies

Energy Value Units
SCF Done: -1582.38700392 Eh
Zero-point correction 0.432572 Eh
Thermal correction to Energy 0.463879 Eh
Thermal correction to Enthalpy 0.464823 Eh
Thermal correction to Gibbs Free Energy 0.364989 Eh
Sum of electronic and zero-point Energies -1581.954432 Eh
Sum of electronic and thermal Energies -1581.923125 Eh
Sum of electronic and thermal Enthalpies -1581.922181 Eh
Sum of electronic and thermal Free Energies -1582.022014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0875 -27.7863 1.2859 29.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6955 -271.7269 -212.5061 9.1161 -32.2076 -3.6066

Report data Creative Commons License
This HTML file Creative Commons License