GENERAL INFO

Title: 40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480683
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: -24467.1783824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6745 1.6728 -3.1670 4.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-444.1080 -328.1653 -420.7758 18.2004 -95.3267 9.1411

JOB |

Energies

Energy Value Units
SCF Done: -24467.1783824 Eh
Zero-point correction 0.339809 Eh
Thermal correction to Energy 0.380460 Eh
Thermal correction to Enthalpy 0.381404 Eh
Thermal correction to Gibbs Free Energy 0.258184 Eh
Sum of electronic and zero-point Energies -24466.838573 Eh
Sum of electronic and thermal Energies -24466.797923 Eh
Sum of electronic and thermal Enthalpies -24466.796979 Eh
Sum of electronic and thermal Free Energies -24466.920198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6745 1.6728 -3.1670 4.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-444.1079 -328.1652 -420.7760 18.2004 -95.3269 9.1412

JOB |

Energies

Energy Value Units
SCF Done: -24471.3291785 Eh

Energy Value Units
HF -24471.3291785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5383 1.7631 -3.3926 4.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.6053 -330.2959 -429.4983 20.2322 -97.4815 9.2621

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