GENERAL INFO

Title: /OATS pCF3-pNH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42686
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H18CuF3IN3
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: -1636.15441556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5106 3.6829 -6.7275 10.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2556 -201.7653 -188.1567 12.7205 8.3011 63.9915

JOB |

Energies

Energy Value Units
SCF Done: -1636.15441556 Eh
Zero-point correction 0.373637 Eh
Thermal correction to Energy 0.402990 Eh
Thermal correction to Enthalpy 0.403934 Eh
Thermal correction to Gibbs Free Energy 0.307865 Eh
Sum of electronic and zero-point Energies -1635.780779 Eh
Sum of electronic and thermal Energies -1635.751426 Eh
Sum of electronic and thermal Enthalpies -1635.750482 Eh
Sum of electronic and thermal Free Energies -1635.846550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5106 3.6828 -6.7275 10.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2556 -201.7653 -188.1570 12.7205 8.3010 63.9916

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