GENERAL INFO

Title: /OATS pCF3-pOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42685
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H17CuF3IN2O
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: -1656.01467370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5462 1.4615 -8.4920 12.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5898 -201.6038 -201.0802 -0.6493 0.5756 53.8236

JOB |

Energies

Energy Value Units
SCF Done: -1656.01467370 Eh
Zero-point correction 0.360975 Eh
Thermal correction to Energy 0.390085 Eh
Thermal correction to Enthalpy 0.391029 Eh
Thermal correction to Gibbs Free Energy 0.295523 Eh
Sum of electronic and zero-point Energies -1655.653698 Eh
Sum of electronic and thermal Energies -1655.624588 Eh
Sum of electronic and thermal Enthalpies -1655.623644 Eh
Sum of electronic and thermal Free Energies -1655.719150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5462 1.4615 -8.4920 12.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5898 -201.6038 -201.0803 -0.6492 0.5756 53.8236

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