GENERAL INFO

Title: /OATS mMe-mOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42712
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H22CuIN2O
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: -1397.60084382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9668 -1.7919 -7.2829 9.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1907 -199.7807 -176.5739 1.2929 15.5329 27.5505

JOB |

Energies

Energy Value Units
SCF Done: -1397.60084382 Eh
Zero-point correction 0.412795 Eh
Thermal correction to Energy 0.441469 Eh
Thermal correction to Enthalpy 0.442413 Eh
Thermal correction to Gibbs Free Energy 0.348350 Eh
Sum of electronic and zero-point Energies -1397.188049 Eh
Sum of electronic and thermal Energies -1397.159375 Eh
Sum of electronic and thermal Enthalpies -1397.158430 Eh
Sum of electronic and thermal Free Energies -1397.252494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9668 -1.7919 -7.2829 9.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1907 -199.7808 -176.5739 1.2929 15.5329 27.5504

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