GENERAL INFO

Title: /OATS mmF-pOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42714
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H18CuF2IN2O
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: -1556.74939625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9950 1.3219 -6.4014 11.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6824 -198.8932 -176.1880 -0.2598 5.5734 42.9902

JOB |

Energies

Energy Value Units
SCF Done: -1556.74939625 Eh
Zero-point correction 0.368714 Eh
Thermal correction to Energy 0.397230 Eh
Thermal correction to Enthalpy 0.398175 Eh
Thermal correction to Gibbs Free Energy 0.304994 Eh
Sum of electronic and zero-point Energies -1556.380682 Eh
Sum of electronic and thermal Energies -1556.352166 Eh
Sum of electronic and thermal Enthalpies -1556.351222 Eh
Sum of electronic and thermal Free Energies -1556.444403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9950 1.3219 -6.4014 11.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6824 -198.8932 -176.1880 -0.2598 5.5734 42.9902

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