GENERAL INFO

Title: 53-meta
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480742
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: -24467.2085536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0347 2.0646 2.5015 3.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.0483 -311.2176 -279.0904 40.7858 36.2290 30.7039

JOB |

Energies

Energy Value Units
SCF Done: -24467.2085536 Eh
Zero-point correction 0.336648 Eh
Thermal correction to Energy 0.377715 Eh
Thermal correction to Enthalpy 0.378659 Eh
Thermal correction to Gibbs Free Energy 0.252613 Eh
Sum of electronic and zero-point Energies -24466.871906 Eh
Sum of electronic and thermal Energies -24466.830839 Eh
Sum of electronic and thermal Enthalpies -24466.829895 Eh
Sum of electronic and thermal Free Energies -24466.955941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0347 2.0646 2.5015 3.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.0491 -311.2179 -279.0900 40.7856 36.2291 30.7038

JOB |

Energies

Energy Value Units
SCF Done: -24471.3593514 Eh

Energy Value Units
HF -24471.3593514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0452 2.2993 2.3477 3.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.3158 -312.4050 -286.4304 45.1687 34.8280 33.4868

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