GENERAL INFO

Title: 29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480694
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C23H17BBr9IrN6
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: -24506.4576549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4165 -1.3277 0.5263 2.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.7724 -358.0649 -333.0972 -8.6077 19.4293 -23.5368

JOB |

Energies

Energy Value Units
SCF Done: -24506.4576549 Eh
Zero-point correction 0.365609 Eh
Thermal correction to Energy 0.407759 Eh
Thermal correction to Enthalpy 0.408703 Eh
Thermal correction to Gibbs Free Energy 0.280631 Eh
Sum of electronic and zero-point Energies -24506.092045 Eh
Sum of electronic and thermal Energies -24506.049896 Eh
Sum of electronic and thermal Enthalpies -24506.048952 Eh
Sum of electronic and thermal Free Energies -24506.177024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4164 -1.3277 0.5263 2.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.7735 -358.0648 -333.0967 -8.6081 19.4291 -23.5370

JOB |

Energies

Energy Value Units
SCF Done: -24510.6511727 Eh

Energy Value Units
HF -24510.6511727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6144 -1.2019 0.2900 2.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.7795 -360.1949 -342.4889 -5.8555 17.6938 -22.2362

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