GENERAL INFO

Title: /Cu/BS1/NHC_CF3 B0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68880
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jover Modrego, Jesús
Formula: C10H4BrCuF12N4
Calculation type: Geometry optimization Minimum
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -4569.41801781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1126 -6.3466 6.6005 9.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5310 -189.0855 -180.9218 7.8078 -4.1875 19.9781

JOB |

Energies

Energy Value Units
SCF Done: -4569.41801781 Eh
Zero-point correction 0.164740 Eh
Thermal correction to Energy 0.191318 Eh
Thermal correction to Enthalpy 0.192262 Eh
Thermal correction to Gibbs Free Energy 0.101379 Eh
Sum of electronic and zero-point Energies -4569.253278 Eh
Sum of electronic and thermal Energies -4569.226700 Eh
Sum of electronic and thermal Enthalpies -4569.225756 Eh
Sum of electronic and thermal Free Energies -4569.316639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1126 -6.3466 6.6005 9.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5310 -189.0855 -180.9218 7.8078 -4.1875 19.9781

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