GENERAL INFO

Title: 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480756
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

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Energies

Energy Value Units
SCF Done: -24467.1644124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2414 -1.1748 0.6413 1.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.5636 -352.0896 -322.3716 -11.1977 23.0014 -23.3630

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Energies

Energy Value Units
SCF Done: -24467.2038904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4620 -1.3246 0.6253 2.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.3938 -353.7340 -322.6736 -11.9578 24.7382 -26.1190

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Energies

Energy Value Units
SCF Done: -24467.2038904 Eh
Zero-point correction 0.337312 Eh
Thermal correction to Energy 0.378076 Eh
Thermal correction to Enthalpy 0.379020 Eh
Thermal correction to Gibbs Free Energy 0.252011 Eh
Sum of electronic and zero-point Energies -24466.866579 Eh
Sum of electronic and thermal Energies -24466.825815 Eh
Sum of electronic and thermal Enthalpies -24466.824870 Eh
Sum of electronic and thermal Free Energies -24466.951879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4621 -1.3246 0.6253 2.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.3934 -353.7341 -322.6734 -11.9578 24.7386 -26.1190

JOB |

Energies

Energy Value Units
SCF Done: -24471.3544297 Eh

Energy Value Units
HF -24471.3544297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5991 -1.2490 0.4008 2.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.0184 -356.1777 -331.7022 -10.1810 22.5835 -25.3163

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