GENERAL INFO

Title: /Cu/BS1/NHC_CF3 B1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68879
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jover Modrego, Jesús
Formula: C5H2BrCuF6N2
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: -3669.14065585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3692 0.2990 -2.4720 12.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2686 -94.4257 -112.2927 -37.0421 -27.1132 -6.8209

JOB |

Energies

Energy Value Units
SCF Done: -3669.14065585 Eh
Zero-point correction 0.083382 Eh
Thermal correction to Energy 0.097594 Eh
Thermal correction to Enthalpy 0.098538 Eh
Thermal correction to Gibbs Free Energy 0.038346 Eh
Sum of electronic and zero-point Energies -3669.057274 Eh
Sum of electronic and thermal Energies -3669.043062 Eh
Sum of electronic and thermal Enthalpies -3669.042118 Eh
Sum of electronic and thermal Free Energies -3669.102310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3692 0.2990 -2.4720 12.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2686 -94.4257 -112.2927 -37.0421 -27.1132 -6.8209

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