GENERAL INFO

Title: /OATS mF-mMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42718
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: -1382.30926727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0847 -1.6779 -7.8025 10.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6030 -185.1966 -176.3581 5.9491 12.2841 32.7779

JOB |

Energies

Energy Value Units
SCF Done: -1382.30926727 Eh
Zero-point correction 0.371682 Eh
Thermal correction to Energy 0.398570 Eh
Thermal correction to Enthalpy 0.399515 Eh
Thermal correction to Gibbs Free Energy 0.310109 Eh
Sum of electronic and zero-point Energies -1381.937585 Eh
Sum of electronic and thermal Energies -1381.910697 Eh
Sum of electronic and thermal Enthalpies -1381.909753 Eh
Sum of electronic and thermal Free Energies -1381.999159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0847 -1.6779 -7.8025 10.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6030 -185.1966 -176.3581 5.9490 12.2841 32.7779

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