GENERAL INFO

Title: /OATS pF-ptBu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42657
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C28H25CuFIN2
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: -1500.25664776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4980 0.0173 -6.9585 10.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8940 -210.8851 -191.3666 6.6145 10.9647 43.9280

JOB |

Energies

Energy Value Units
SCF Done: -1500.25664776 Eh
Zero-point correction 0.457381 Eh
Thermal correction to Energy 0.487905 Eh
Thermal correction to Enthalpy 0.488849 Eh
Thermal correction to Gibbs Free Energy 0.391691 Eh
Sum of electronic and zero-point Energies -1499.799267 Eh
Sum of electronic and thermal Energies -1499.768743 Eh
Sum of electronic and thermal Enthalpies -1499.767799 Eh
Sum of electronic and thermal Free Energies -1499.864957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4980 0.0173 -6.9585 10.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8940 -210.8850 -191.3666 6.6145 10.9647 43.9280

Report data Creative Commons License
This HTML file Creative Commons License