GENERAL INFO

Title: 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480727
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C16H9BBr9IrN6
Calculation type: Geometry optimization Minimum
Method(s): RM06
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 Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -24235.2808526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3256 -1.4529 0.8473 1.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.5741 -316.8390 -285.5712 -22.9103 4.3099 -25.5760

JOB |

Energies

Energy Value Units
SCF Done: -24235.2808526 Eh
Zero-point correction 0.236827 Eh
Thermal correction to Energy 0.271832 Eh
Thermal correction to Enthalpy 0.272776 Eh
Thermal correction to Gibbs Free Energy 0.159728 Eh
Sum of electronic and zero-point Energies -24235.044026 Eh
Sum of electronic and thermal Energies -24235.009021 Eh
Sum of electronic and thermal Enthalpies -24235.008077 Eh
Sum of electronic and thermal Free Energies -24235.121124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3256 -1.4529 0.8473 1.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.5742 -316.8388 -285.5710 -22.9103 4.3099 -25.5760

JOB |

Energies

Energy Value Units
SCF Done: -24239.1839867 Eh

Energy Value Units
HF -24239.1839867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2771 -1.3158 0.6984 1.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.8962 -318.4962 -292.7602 -20.5236 2.1148 -23.5723

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