GENERAL INFO

Title: /OATS pH-pOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42652
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H18CuIN2O
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: -1318.97224497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0626 -1.4033 -6.2423 8.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7677 -180.3800 -165.1280 9.4750 21.6019 31.7863

JOB |

Energies

Energy Value Units
SCF Done: -1318.97224497 Eh
Zero-point correction 0.356430 Eh
Thermal correction to Energy 0.381848 Eh
Thermal correction to Enthalpy 0.382792 Eh
Thermal correction to Gibbs Free Energy 0.297254 Eh
Sum of electronic and zero-point Energies -1318.615815 Eh
Sum of electronic and thermal Energies -1318.590397 Eh
Sum of electronic and thermal Enthalpies -1318.589453 Eh
Sum of electronic and thermal Free Energies -1318.674991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0627 -1.4033 -6.2423 8.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7675 -180.3800 -165.1280 9.4749 21.6019 31.7863

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