GENERAL INFO

Title: /pNO2Ph_Bpin/pNMe2_PhI/large_basis_sets OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42905
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H22CuIN4O2
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: -1867.01522828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7855 6.2989 -7.9093 12.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4489 -239.6929 -229.3012 11.7116 7.9112 81.0670

JOB |

Energies

Energy Value Units
SCF Done: -1867.01522828 Eh
Zero-point correction 0.424767 Eh
Thermal correction to Energy 0.455994 Eh
Thermal correction to Enthalpy 0.456939 Eh
Thermal correction to Gibbs Free Energy 0.356176 Eh
Sum of electronic and zero-point Energies -1866.590462 Eh
Sum of electronic and thermal Energies -1866.559234 Eh
Sum of electronic and thermal Enthalpies -1866.558290 Eh
Sum of electronic and thermal Free Energies -1866.659052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7855 6.2989 -7.9093 12.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4489 -239.6929 -229.3011 11.7116 7.9112 81.0670

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