GENERAL INFO

Title: /OATS pF-mMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42662
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H19CuFIN2
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: -1382.30737907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6960 0.7824 -7.8191 10.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9722 -193.5293 -170.2228 0.7070 13.1945 42.8920

JOB |

Energies

Energy Value Units
SCF Done: -1382.30737907 Eh
Zero-point correction 0.371444 Eh
Thermal correction to Energy 0.398518 Eh
Thermal correction to Enthalpy 0.399462 Eh
Thermal correction to Gibbs Free Energy 0.308401 Eh
Sum of electronic and zero-point Energies -1381.935935 Eh
Sum of electronic and thermal Energies -1381.908861 Eh
Sum of electronic and thermal Enthalpies -1381.907917 Eh
Sum of electronic and thermal Free Energies -1381.998978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6960 0.7824 -7.8191 10.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9723 -193.5294 -170.2228 0.7069 13.1944 42.8919

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