GENERAL INFO

Title: /OATS ptBu-pCF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42606
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C29H25CuF3IN2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1738.05912440 Eh
Zero-point correction 0.469682 Eh
Thermal correction to Energy 0.502191 Eh
Thermal correction to Enthalpy 0.503135 Eh
Thermal correction to Gibbs Free Energy 0.401004 Eh
Sum of electronic and zero-point Energies -1737.589443 Eh
Sum of electronic and thermal Energies -1737.556934 Eh
Sum of electronic and thermal Enthalpies -1737.555990 Eh
Sum of electronic and thermal Free Energies -1737.658121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5227 -3.0509 -9.7956 13.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2521 -228.6094 -224.5900 -2.3583 10.2964 13.6884

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