GENERAL INFO

Title: 53-para
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480744
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: -24467.2090364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2491 2.7030 2.3377 3.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.5804 -302.4901 -285.3062 54.5066 37.7538 38.4905

JOB |

Energies

Energy Value Units
SCF Done: -24467.2090364 Eh
Zero-point correction 0.336738 Eh
Thermal correction to Energy 0.377856 Eh
Thermal correction to Enthalpy 0.378800 Eh
Thermal correction to Gibbs Free Energy 0.252570 Eh
Sum of electronic and zero-point Energies -24466.872298 Eh
Sum of electronic and thermal Energies -24466.831181 Eh
Sum of electronic and thermal Enthalpies -24466.830237 Eh
Sum of electronic and thermal Free Energies -24466.956466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2492 2.7030 2.3376 3.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.5794 -302.4898 -285.3067 54.5069 37.7538 38.4905

JOB |

Energies

Energy Value Units
SCF Done: -24471.3602190 Eh

Energy Value Units
HF -24471.360219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2832 2.9420 2.1890 3.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.5933 -303.9236 -292.3666 58.7555 35.6377 41.4406

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