GENERAL INFO

Title: /OATS pOH-pNH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42616
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H19CuIN3O
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: -1374.33202230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2497 -0.0823 -5.2595 8.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6275 -162.3209 -168.5673 6.6286 13.0038 47.0752

JOB |

Energies

Energy Value Units
SCF Done: -1374.33202230 Eh
Zero-point correction 0.372955 Eh
Thermal correction to Energy 0.399892 Eh
Thermal correction to Enthalpy 0.400836 Eh
Thermal correction to Gibbs Free Energy 0.311594 Eh
Sum of electronic and zero-point Energies -1373.959068 Eh
Sum of electronic and thermal Energies -1373.932131 Eh
Sum of electronic and thermal Enthalpies -1373.931187 Eh
Sum of electronic and thermal Free Energies -1374.020429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2497 -0.0823 -5.2595 8.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6276 -162.3209 -168.5674 6.6286 13.0038 47.0752

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