GENERAL INFO

Title: /OATS pOMe-pOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42609
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: -1472.80474016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8038 -0.3931 -4.1354 6.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4734 -202.9698 -160.6495 11.5462 23.7231 35.7606

JOB |

Energies

Energy Value Units
SCF Done: -1472.80474016 Eh
Zero-point correction 0.418063 Eh
Thermal correction to Energy 0.447484 Eh
Thermal correction to Enthalpy 0.448428 Eh
Thermal correction to Gibbs Free Energy 0.353282 Eh
Sum of electronic and zero-point Energies -1472.386677 Eh
Sum of electronic and thermal Energies -1472.357256 Eh
Sum of electronic and thermal Enthalpies -1472.356312 Eh
Sum of electronic and thermal Free Energies -1472.451459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8038 -0.3931 -4.1354 6.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4734 -202.9698 -160.6494 11.5462 23.7231 35.7606

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