GENERAL INFO

Title: 8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480686
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: -24467.2018632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8657 0.9094 0.5470 2.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.8581 -323.6811 -325.2701 11.3825 -20.2876 5.7594

JOB |

Energies

Energy Value Units
SCF Done: -24467.2018632 Eh
Zero-point correction 0.337789 Eh
Thermal correction to Energy 0.378251 Eh
Thermal correction to Enthalpy 0.379195 Eh
Thermal correction to Gibbs Free Energy 0.255324 Eh
Sum of electronic and zero-point Energies -24466.864074 Eh
Sum of electronic and thermal Energies -24466.823613 Eh
Sum of electronic and thermal Enthalpies -24466.822668 Eh
Sum of electronic and thermal Free Energies -24466.946540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8657 0.9094 0.5470 2.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.8575 -323.6811 -325.2702 11.3823 -20.2875 5.7593

JOB |

Energies

Energy Value Units
SCF Done: -24471.3532186 Eh

Energy Value Units
HF -24471.3532186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6691 1.1240 0.4385 2.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.5558 -325.3867 -331.4007 15.1311 -19.2568 8.3791

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