GENERAL INFO

Title: /OATS pCOMe-pH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42667
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H20CuIN2O
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: -1396.41128651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6426 3.3437 -7.1632 10.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8980 -223.7359 -168.0083 5.9751 12.2783 50.1057

JOB |

Energies

Energy Value Units
SCF Done: -1396.41128650 Eh
Zero-point correction 0.389946 Eh
Thermal correction to Energy 0.417737 Eh
Thermal correction to Enthalpy 0.418682 Eh
Thermal correction to Gibbs Free Energy 0.326581 Eh
Sum of electronic and zero-point Energies -1396.021340 Eh
Sum of electronic and thermal Energies -1395.993549 Eh
Sum of electronic and thermal Enthalpies -1395.992605 Eh
Sum of electronic and thermal Free Energies -1396.084706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6426 3.3437 -7.1632 10.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8980 -223.7359 -168.0084 5.9751 12.2783 50.1057

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