GENERAL INFO

Title: /OATS ptBu-mCF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42607
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C29H25CuF3IN2
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: -1738.06097909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0452 -0.8519 -6.5186 12.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7934 -223.9516 -201.6921 -0.2927 5.5101 26.0535

JOB |

Energies

Energy Value Units
SCF Done: -1738.06097909 Eh
Zero-point correction 0.470380 Eh
Thermal correction to Energy 0.503509 Eh
Thermal correction to Enthalpy 0.504454 Eh
Thermal correction to Gibbs Free Energy 0.401213 Eh
Sum of electronic and zero-point Energies -1737.590599 Eh
Sum of electronic and thermal Energies -1737.557470 Eh
Sum of electronic and thermal Enthalpies -1737.556525 Eh
Sum of electronic and thermal Free Energies -1737.659766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0452 -0.8519 -6.5186 12.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7935 -223.9517 -201.6921 -0.2927 5.5100 26.0535

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