GENERAL INFO

Title: 43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480691
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C17H13BBr9IrN6
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: -24275.7015182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5128 -0.5038 0.4038 0.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.3078 -320.3632 -303.0695 2.4695 10.2476 -12.4253

JOB |

Energies

Energy Value Units
SCF Done: -24275.7366155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7310 -0.5776 0.5131 1.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.7230 -321.9246 -300.8703 2.6361 15.2718 -14.2852

JOB |

Energies

Energy Value Units
SCF Done: -24275.7366155 Eh
Zero-point correction 0.284191 Eh
Thermal correction to Energy 0.321710 Eh
Thermal correction to Enthalpy 0.322654 Eh
Thermal correction to Gibbs Free Energy 0.202962 Eh
Sum of electronic and zero-point Energies -24275.452425 Eh
Sum of electronic and thermal Energies -24275.414906 Eh
Sum of electronic and thermal Enthalpies -24275.413961 Eh
Sum of electronic and thermal Free Energies -24275.533654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7310 -0.5776 0.5131 1.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.7227 -321.9248 -300.8704 2.6362 15.2721 -14.2851

JOB |

Energies

Energy Value Units
SCF Done: -24279.6885393 Eh

Energy Value Units
HF -24279.6885393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9255 -0.4302 0.3593 1.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.3335 -324.1662 -307.8391 5.6785 15.2268 -12.3949

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