GENERAL INFO

Title: /OATS pNO2-pCF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42626
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: -1785.30380659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6698 0.6845 -15.7606 18.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3004 -233.3954 -253.6867 4.9653 2.5848 44.1015

JOB |

Energies

Energy Value Units
SCF Done: -1785.30380659 Eh
Zero-point correction 0.359656 Eh
Thermal correction to Energy 0.390075 Eh
Thermal correction to Enthalpy 0.391019 Eh
Thermal correction to Gibbs Free Energy 0.291429 Eh
Sum of electronic and zero-point Energies -1784.944151 Eh
Sum of electronic and thermal Energies -1784.913732 Eh
Sum of electronic and thermal Enthalpies -1784.912788 Eh
Sum of electronic and thermal Free Energies -1785.012377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6698 0.6846 -15.7606 18.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3005 -233.3955 -253.6867 4.9653 2.5847 44.1015

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