GENERAL INFO

Title: /Ph_Bpin/pNO2_PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43004
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H17CuIN3O2
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: -1448.26172910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9389 -5.0132 -15.2143 18.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9673 -201.2874 -218.1965 -6.9872 5.4926 -1.0478

JOB |

Energies

Energy Value Units
SCF Done: -1448.26172910 Eh
Zero-point correction 0.355143 Eh
Thermal correction to Energy 0.381702 Eh
Thermal correction to Enthalpy 0.382646 Eh
Thermal correction to Gibbs Free Energy 0.293777 Eh
Sum of electronic and zero-point Energies -1447.906586 Eh
Sum of electronic and thermal Energies -1447.880027 Eh
Sum of electronic and thermal Enthalpies -1447.879083 Eh
Sum of electronic and thermal Free Energies -1447.967952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9389 -5.0132 -15.2143 18.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9673 -201.2873 -218.1965 -6.9872 5.4926 -1.0478

Report data Creative Commons License
This HTML file Creative Commons License