GENERAL INFO

Title: /Cu/BS1/NHC B0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68888
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C10H16BrCuN4
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: -3378.56790883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 -7.2278 5.7919 9.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3588 -132.0389 -114.8214 5.1942 -7.7844 23.0874

JOB |

Energies

Energy Value Units
SCF Done: -3378.56790883 Eh
Zero-point correction 0.260404 Eh
Thermal correction to Energy 0.279593 Eh
Thermal correction to Enthalpy 0.280537 Eh
Thermal correction to Gibbs Free Energy 0.209738 Eh
Sum of electronic and zero-point Energies -3378.307505 Eh
Sum of electronic and thermal Energies -3378.288316 Eh
Sum of electronic and thermal Enthalpies -3378.287372 Eh
Sum of electronic and thermal Free Energies -3378.358171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 -7.2278 5.7919 9.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3588 -132.0389 -114.8215 5.1942 -7.7844 23.0875

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