GENERAL INFO

Title: /OATS pCF3-pCOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42689
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H19CuF3IN2O
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: -1733.45309263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3988 -1.9613 -13.4834 15.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1628 -232.3811 -237.5211 14.2984 19.7035 25.7859

JOB |

Energies

Energy Value Units
SCF Done: -1733.45309263 Eh
Zero-point correction 0.394662 Eh
Thermal correction to Energy 0.426026 Eh
Thermal correction to Enthalpy 0.426970 Eh
Thermal correction to Gibbs Free Energy 0.325335 Eh
Sum of electronic and zero-point Energies -1733.058430 Eh
Sum of electronic and thermal Energies -1733.027067 Eh
Sum of electronic and thermal Enthalpies -1733.026122 Eh
Sum of electronic and thermal Free Energies -1733.127757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3988 -1.9612 -13.4834 15.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1630 -232.3810 -237.5211 14.2983 19.7034 25.7860

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