GENERAL INFO

Title: 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480684
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C16H9BBr9IrN6
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: -24235.3046025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3519 0.7324 -0.4858 0.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.4278 -301.3951 -313.0746 15.9414 -10.7003 -0.2920

JOB |

Energies

Energy Value Units
SCF Done: -24235.3046025 Eh
Zero-point correction 0.236318 Eh
Thermal correction to Energy 0.270955 Eh
Thermal correction to Enthalpy 0.271899 Eh
Thermal correction to Gibbs Free Energy 0.160099 Eh
Sum of electronic and zero-point Energies -24235.068284 Eh
Sum of electronic and thermal Energies -24235.033648 Eh
Sum of electronic and thermal Enthalpies -24235.032703 Eh
Sum of electronic and thermal Free Energies -24235.144503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3519 0.7324 -0.4858 0.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.4281 -301.3952 -313.0745 15.9412 -10.7002 -0.2921

JOB |

Energies

Energy Value Units
SCF Done: -24239.2084424 Eh

Energy Value Units
HF -24239.2084424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3412 0.8516 -0.7609 1.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.4836 -303.3580 -323.0951 17.7436 -15.2788 0.8662

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