GENERAL INFO

Title: /OATS pOMe-mOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42613
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H22CuIN2O2
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: -1472.80646515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4164 0.0885 -5.7725 10.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0247 -203.5567 -170.4388 -7.6542 14.3103 29.5076

JOB |

Energies

Energy Value Units
SCF Done: -1472.80646515 Eh
Zero-point correction 0.418308 Eh
Thermal correction to Energy 0.447655 Eh
Thermal correction to Enthalpy 0.448599 Eh
Thermal correction to Gibbs Free Energy 0.353747 Eh
Sum of electronic and zero-point Energies -1472.388158 Eh
Sum of electronic and thermal Energies -1472.358810 Eh
Sum of electronic and thermal Enthalpies -1472.357866 Eh
Sum of electronic and thermal Free Energies -1472.452718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4164 0.0885 -5.7725 10.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0249 -203.5568 -170.4387 -7.6542 14.3103 29.5076

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