GENERAL INFO

Title: /OATS mF-pOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42716
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H19CuFIN2O
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: -1457.51483178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6442 -0.5373 -6.7807 10.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4837 -182.7977 -175.6545 -2.5880 6.2715 40.7755

JOB |

Energies

Energy Value Units
SCF Done: -1457.51483178 Eh
Zero-point correction 0.377011 Eh
Thermal correction to Energy 0.404677 Eh
Thermal correction to Enthalpy 0.405621 Eh
Thermal correction to Gibbs Free Energy 0.314366 Eh
Sum of electronic and zero-point Energies -1457.137821 Eh
Sum of electronic and thermal Energies -1457.110155 Eh
Sum of electronic and thermal Enthalpies -1457.109210 Eh
Sum of electronic and thermal Free Energies -1457.200466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6442 -0.5373 -6.7807 10.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4837 -182.7976 -175.6545 -2.5880 6.2715 40.7755

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