GENERAL INFO

Title: TS38-39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480709
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C15H9BBr9IrN6
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: -24197.2327748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4346 -0.7097 0.6553 1.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.3723 -300.9799 -282.9698 -11.1776 1.1124 -14.3224

JOB |

Energies

Energy Value Units
SCF Done: -24197.2327748 Eh
Zero-point correction 0.224100 Eh
Thermal correction to Energy 0.258071 Eh
Thermal correction to Enthalpy 0.259015 Eh
Thermal correction to Gibbs Free Energy 0.148549 Eh
Sum of electronic and zero-point Energies -24197.008674 Eh
Sum of electronic and thermal Energies -24196.974704 Eh
Sum of electronic and thermal Enthalpies -24196.973759 Eh
Sum of electronic and thermal Free Energies -24197.084226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4346 -0.7097 0.6553 1.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.3719 -300.9797 -282.9700 -11.1775 1.1124 -14.3223

JOB |

Energies

Energy Value Units
SCF Done: -24201.0978181 Eh

Energy Value Units
HF -24201.0978181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3774 -0.5943 0.5211 0.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.7704 -302.9115 -289.1742 -9.3182 -0.4393 -12.8483

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