GENERAL INFO

Title: 16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480762
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C13H11BBr9IrN6
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: -24122.3068974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1923 -1.7192 -0.3887 1.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.7940 -308.0437 -292.4705 -28.5428 -10.5492 -28.5864

JOB |

Energies

Energy Value Units
SCF Done: -24122.3068974 Eh
Zero-point correction 0.235771 Eh
Thermal correction to Energy 0.271263 Eh
Thermal correction to Enthalpy 0.272207 Eh
Thermal correction to Gibbs Free Energy 0.159031 Eh
Sum of electronic and zero-point Energies -24122.071126 Eh
Sum of electronic and thermal Energies -24122.035634 Eh
Sum of electronic and thermal Enthalpies -24122.034690 Eh
Sum of electronic and thermal Free Energies -24122.147867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1923 -1.7192 -0.3887 1.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.7938 -308.0436 -292.4704 -28.5427 -10.5491 -28.5864

JOB |

Energies

Energy Value Units
SCF Done: -24126.0987518 Eh

Energy Value Units
HF -24126.0987518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 -1.6740 -0.5319 1.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.7594 -310.9545 -299.4142 -27.6691 -12.2737 -27.6874

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