GENERAL INFO

Title: /Cu/BS1/NHC_CF3 B5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68882
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: -4132.48273509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4112 -2.3919 -11.8685 12.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1449 -180.6728 -234.6023 -3.6323 8.6959 -56.6785

JOB |

Energies

Energy Value Units
SCF Done: -4132.48273509 Eh
Zero-point correction 0.266694 Eh
Thermal correction to Energy 0.291740 Eh
Thermal correction to Enthalpy 0.292685 Eh
Thermal correction to Gibbs Free Energy 0.207257 Eh
Sum of electronic and zero-point Energies -4132.216042 Eh
Sum of electronic and thermal Energies -4132.190995 Eh
Sum of electronic and thermal Enthalpies -4132.190050 Eh
Sum of electronic and thermal Free Energies -4132.275478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4112 -2.3918 -11.8685 12.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1451 -180.6726 -234.6023 -3.6322 8.6959 -56.6784

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