GENERAL INFO

Title: /OATS pOH-pF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42618
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H17CuFIN2O
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: -1418.20385893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4401 -0.6771 -7.0686 10.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2933 -195.6611 -165.3004 1.4353 12.8411 28.1433

JOB |

Energies

Energy Value Units
SCF Done: -1418.20385893 Eh
Zero-point correction 0.348054 Eh
Thermal correction to Energy 0.374368 Eh
Thermal correction to Enthalpy 0.375312 Eh
Thermal correction to Gibbs Free Energy 0.287269 Eh
Sum of electronic and zero-point Energies -1417.855805 Eh
Sum of electronic and thermal Energies -1417.829491 Eh
Sum of electronic and thermal Enthalpies -1417.828547 Eh
Sum of electronic and thermal Free Energies -1417.916590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4401 -0.6771 -7.0686 10.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2933 -195.6612 -165.3005 1.4353 12.8411 28.1433

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