GENERAL INFO

Title: /OATS mCl-pF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42725
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H16ClCuFIN2
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: -1802.58482570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7851 -3.1674 -11.0259 13.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4389 -188.0514 -206.2284 -0.1202 11.3434 22.8030

JOB |

Energies

Energy Value Units
SCF Done: -1802.58482570 Eh
Zero-point correction 0.334556 Eh
Thermal correction to Energy 0.360908 Eh
Thermal correction to Enthalpy 0.361852 Eh
Thermal correction to Gibbs Free Energy 0.273093 Eh
Sum of electronic and zero-point Energies -1802.250270 Eh
Sum of electronic and thermal Energies -1802.223918 Eh
Sum of electronic and thermal Enthalpies -1802.222974 Eh
Sum of electronic and thermal Free Energies -1802.311732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7850 -3.1674 -11.0259 13.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4389 -188.0514 -206.2285 -0.1202 11.3434 22.8030

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