GENERAL INFO

Title: /OATS mCF3-mMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42730
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H19CuF3IN2
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: -1620.11632444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3487 2.4121 -5.7210 9.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0012 -224.8249 -174.5990 4.1231 17.3041 36.9562

JOB |

Energies

Energy Value Units
SCF Done: -1620.11632444 Eh
Zero-point correction 0.384466 Eh
Thermal correction to Energy 0.414217 Eh
Thermal correction to Enthalpy 0.415161 Eh
Thermal correction to Gibbs Free Energy 0.317893 Eh
Sum of electronic and zero-point Energies -1619.731858 Eh
Sum of electronic and thermal Energies -1619.702107 Eh
Sum of electronic and thermal Enthalpies -1619.701163 Eh
Sum of electronic and thermal Free Energies -1619.798432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3487 2.4121 -5.7210 9.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0013 -224.8249 -174.5990 4.1232 17.3041 36.9562

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