GENERAL INFO

Title: TS13-14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480714
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C16H11BBr9IrN6
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: -24236.4759335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3783 -1.7870 0.4298 1.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.4887 -321.9927 -292.5641 -27.4918 6.6395 -30.0162

JOB |

Energies

Energy Value Units
SCF Done: -24236.4759335 Eh
Zero-point correction 0.252005 Eh
Thermal correction to Energy 0.287934 Eh
Thermal correction to Enthalpy 0.288879 Eh
Thermal correction to Gibbs Free Energy 0.174136 Eh
Sum of electronic and zero-point Energies -24236.223929 Eh
Sum of electronic and thermal Energies -24236.187999 Eh
Sum of electronic and thermal Enthalpies -24236.187055 Eh
Sum of electronic and thermal Free Energies -24236.301797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3783 -1.7870 0.4298 1.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.4883 -321.9930 -292.5636 -27.4917 6.6401 -30.0161

JOB |

Energies

Energy Value Units
SCF Done: -24240.3838700 Eh

Energy Value Units
HF -24240.38387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4322 -1.7084 0.3064 1.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.2221 -324.4038 -298.8235 -26.2212 4.9281 -28.8561

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