GENERAL INFO

Title: 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480753
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C22H15BBr9IrN6
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: -24467.1909043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4370 1.3416 1.5434 2.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.7940 -318.8754 -303.8301 19.2399 3.8816 15.4473

JOB |

Energies

Energy Value Units
SCF Done: -24467.1909043 Eh
Zero-point correction 0.338467 Eh
Thermal correction to Energy 0.379337 Eh
Thermal correction to Enthalpy 0.380281 Eh
Thermal correction to Gibbs Free Energy 0.256050 Eh
Sum of electronic and zero-point Energies -24466.852437 Eh
Sum of electronic and thermal Energies -24466.811567 Eh
Sum of electronic and thermal Enthalpies -24466.810623 Eh
Sum of electronic and thermal Free Energies -24466.934854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4370 1.3416 1.5435 2.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.7938 -318.8753 -303.8299 19.2401 3.8817 15.4474

JOB |

Energies

Energy Value Units
SCF Done: -24471.3425464 Eh

Energy Value Units
HF -24471.3425464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4113 1.6322 1.4356 2.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.7804 -319.6713 -310.3498 24.4075 2.3747 19.0805

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