GENERAL INFO

Title: /OATS mNO2-mCF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42702
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H16CuF3IN3O2
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: -1785.30366464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4824 5.1593 -7.0501 15.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8811 -244.2952 -191.9072 4.6323 2.1571 34.0359

JOB |

Energies

Energy Value Units
SCF Done: -1785.30366464 Eh
Zero-point correction 0.360053 Eh
Thermal correction to Energy 0.390277 Eh
Thermal correction to Enthalpy 0.391221 Eh
Thermal correction to Gibbs Free Energy 0.292776 Eh
Sum of electronic and zero-point Energies -1784.943611 Eh
Sum of electronic and thermal Energies -1784.913387 Eh
Sum of electronic and thermal Enthalpies -1784.912443 Eh
Sum of electronic and thermal Free Energies -1785.010889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4825 5.1593 -7.0501 15.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8809 -244.2951 -191.9071 4.6323 2.1571 34.0360

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