GENERAL INFO

Title: 37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480699
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C19H17BBr9IrN6
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: -24354.2431053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2762 -1.8151 -0.6172 1.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.7208 -343.6723 -334.0926 -29.9958 -18.2802 -31.6244

JOB |

Energies

Energy Value Units
SCF Done: -24354.2431053 Eh
Zero-point correction 0.341212 Eh
Thermal correction to Energy 0.381772 Eh
Thermal correction to Enthalpy 0.382716 Eh
Thermal correction to Gibbs Free Energy 0.260597 Eh
Sum of electronic and zero-point Energies -24353.901893 Eh
Sum of electronic and thermal Energies -24353.861334 Eh
Sum of electronic and thermal Enthalpies -24353.860390 Eh
Sum of electronic and thermal Free Energies -24353.982508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2762 -1.8151 -0.6172 1.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.7206 -343.6725 -334.0930 -29.9958 -18.2803 -31.6246

JOB |

Energies

Energy Value Units
SCF Done: -24358.2776797 Eh

Energy Value Units
HF -24358.2776797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2139 -1.6974 -0.7881 1.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.6684 -346.2313 -341.8336 -28.2293 -20.4088 -30.4183

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