GENERAL INFO

Title: 15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480763
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C13H11BBr9IrN6
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: -24122.3006288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5223 0.8937 0.1313 1.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.0246 -282.6335 -291.0857 13.4734 -7.9087 0.7427

JOB |

Energies

Energy Value Units
SCF Done: -24122.3006288 Eh
Zero-point correction 0.236282 Eh
Thermal correction to Energy 0.271357 Eh
Thermal correction to Enthalpy 0.272301 Eh
Thermal correction to Gibbs Free Energy 0.159741 Eh
Sum of electronic and zero-point Energies -24122.064346 Eh
Sum of electronic and thermal Energies -24122.029272 Eh
Sum of electronic and thermal Enthalpies -24122.028327 Eh
Sum of electronic and thermal Free Energies -24122.140888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5223 0.8937 0.1312 1.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.0243 -282.6335 -291.0859 13.4735 -7.9088 0.7426

JOB |

Energies

Energy Value Units
SCF Done: -24126.0922459 Eh

Energy Value Units
HF -24126.0922459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4677 0.9477 0.0688 1.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.9027 -285.0932 -296.2304 14.8150 -8.2587 2.2548

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