GENERAL INFO

Title: 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480752
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: -24467.1968541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4921 -1.5161 -0.3369 2.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.3392 -354.6985 -341.1418 -30.8847 -24.5192 -31.9328

JOB |

Energies

Energy Value Units
SCF Done: -24467.1968541 Eh
Zero-point correction 0.337798 Eh
Thermal correction to Energy 0.379160 Eh
Thermal correction to Enthalpy 0.380104 Eh
Thermal correction to Gibbs Free Energy 0.256238 Eh
Sum of electronic and zero-point Energies -24466.859056 Eh
Sum of electronic and thermal Energies -24466.817694 Eh
Sum of electronic and thermal Enthalpies -24466.816750 Eh
Sum of electronic and thermal Free Energies -24466.940616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4921 -1.5161 -0.3369 2.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.3393 -354.6987 -341.1419 -30.8849 -24.5191 -31.9329

JOB |

Energies



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