GENERAL INFO

Title: 44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480716
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C10H5BBr9IrN6
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: -24004.5690014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6378 -0.8172 0.6534 1.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.9495 -282.3691 -259.1662 -10.1328 -0.8733 -15.5972

JOB |

Energies

Energy Value Units
SCF Done: -24004.5690014 Eh
Zero-point correction 0.154635 Eh
Thermal correction to Energy 0.184838 Eh
Thermal correction to Enthalpy 0.185782 Eh
Thermal correction to Gibbs Free Energy 0.083918 Eh
Sum of electronic and zero-point Energies -24004.414367 Eh
Sum of electronic and thermal Energies -24004.384164 Eh
Sum of electronic and thermal Enthalpies -24004.383219 Eh
Sum of electronic and thermal Free Energies -24004.485084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6378 -0.8172 0.6534 1.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.9499 -282.3690 -259.1661 -10.1328 -0.8734 -15.5972

JOB |

Energies

Energy Value Units
SCF Done: -24008.2285614 Eh

Energy Value Units
HF -24008.2285614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5030 -0.7263 0.5288 1.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.7522 -284.7755 -265.1600 -8.5366 -1.1224 -14.0820

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