GENERAL INFO

Title: /OATS mNH2-mOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42705
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: -1374.33261992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9917 -0.1934 -6.2488 9.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3027 -190.5330 -162.7637 -5.2697 22.4461 26.4437

JOB |

Energies

Energy Value Units
SCF Done: -1374.33261992 Eh
Zero-point correction 0.373361 Eh
Thermal correction to Energy 0.400048 Eh
Thermal correction to Enthalpy 0.400992 Eh
Thermal correction to Gibbs Free Energy 0.313152 Eh
Sum of electronic and zero-point Energies -1373.959259 Eh
Sum of electronic and thermal Energies -1373.932572 Eh
Sum of electronic and thermal Enthalpies -1373.931628 Eh
Sum of electronic and thermal Free Energies -1374.019468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9917 -0.1934 -6.2489 9.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3024 -190.5330 -162.7637 -5.2697 22.4461 26.4436

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