GENERAL INFO

Title: /Cu/BS1/NHC B1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68887
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C5H8BrCuN2
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3073.72312544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7431 -0.0134 -0.1859 11.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5526 -58.5405 -76.7167 -36.0137 -22.3452 -0.7060

JOB |

Energies

Energy Value Units
SCF Done: -3073.72312544 Eh
Zero-point correction 0.131190 Eh
Thermal correction to Energy 0.141775 Eh
Thermal correction to Enthalpy 0.142719 Eh
Thermal correction to Gibbs Free Energy 0.092409 Eh
Sum of electronic and zero-point Energies -3073.591936 Eh
Sum of electronic and thermal Energies -3073.581350 Eh
Sum of electronic and thermal Enthalpies -3073.580406 Eh
Sum of electronic and thermal Free Energies -3073.630716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7431 -0.0134 -0.1859 11.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5526 -58.5405 -76.7167 -36.0137 -22.3452 -0.7060

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