GENERAL INFO

Title: /Cu/BS1/NHC_CF3 B4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68881
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C17H12BrCuF6N2
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: -4132.38713511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7723 -4.5459 -2.9891 9.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4641 -196.5661 -180.6788 -23.7352 -21.0542 -29.3817

JOB |

Energies

Energy Value Units
SCF Done: -4132.38713511 Eh
Zero-point correction 0.263711 Eh
Thermal correction to Energy 0.289392 Eh
Thermal correction to Enthalpy 0.290336 Eh
Thermal correction to Gibbs Free Energy 0.201642 Eh
Sum of electronic and zero-point Energies -4132.123424 Eh
Sum of electronic and thermal Energies -4132.097743 Eh
Sum of electronic and thermal Enthalpies -4132.096799 Eh
Sum of electronic and thermal Free Energies -4132.185493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7723 -4.5459 -2.9891 9.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4641 -196.5662 -180.6787 -23.7352 -21.0542 -29.3817

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