GENERAL INFO

Title: /OATS mNO2-mOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42700
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H17CuIN3O3
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: -1523.48544401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3524 -2.2925 -13.6023 16.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6319 -193.3019 -229.7120 -1.9767 17.5467 28.6275

JOB |

Energies

Energy Value Units
SCF Done: -1523.48544401 Eh
Zero-point correction 0.359411 Eh
Thermal correction to Energy 0.387220 Eh
Thermal correction to Enthalpy 0.388164 Eh
Thermal correction to Gibbs Free Energy 0.296377 Eh
Sum of electronic and zero-point Energies -1523.126033 Eh
Sum of electronic and thermal Energies -1523.098224 Eh
Sum of electronic and thermal Enthalpies -1523.097280 Eh
Sum of electronic and thermal Free Energies -1523.189067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3524 -2.2925 -13.6023 16.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6320 -193.3019 -229.7121 -1.9767 17.5467 28.6275

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