GENERAL INFO

Title: TS48-49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480725
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C11H7BBr9IrN6
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: -24043.7916436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1864 -0.6434 -0.6028 0.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.2028 -288.2541 -289.8789 -7.9458 -16.6313 -19.0764

JOB |

Energies

Energy Value Units
SCF Done: -24043.7916436 Eh
Zero-point correction 0.178869 Eh
Thermal correction to Energy 0.210449 Eh
Thermal correction to Enthalpy 0.211393 Eh
Thermal correction to Gibbs Free Energy 0.106708 Eh
Sum of electronic and zero-point Energies -24043.612775 Eh
Sum of electronic and thermal Energies -24043.581195 Eh
Sum of electronic and thermal Enthalpies -24043.580251 Eh
Sum of electronic and thermal Free Energies -24043.684936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1864 -0.6434 -0.6028 0.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.2028 -288.2540 -289.8789 -7.9458 -16.6314 -19.0764

JOB |

Energies

Energy Value Units
SCF Done: -24047.4969555 Eh

Energy Value Units
HF -24047.4969555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2164 -0.5962 -0.7206 0.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.8746 -291.0792 -295.5693 -7.4294 -19.3553 -17.9290

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