GENERAL INFO

Title: 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480715
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: -24236.4930627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2286 -2.1116 -0.5262 2.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.9728 -325.8024 -311.6285 -33.6945 -10.7338 -35.3175

JOB |

Energies

Energy Value Units
SCF Done: -24236.4930627 Eh
Zero-point correction 0.256007 Eh
Thermal correction to Energy 0.292552 Eh
Thermal correction to Enthalpy 0.293496 Eh
Thermal correction to Gibbs Free Energy 0.178359 Eh
Sum of electronic and zero-point Energies -24236.237056 Eh
Sum of electronic and thermal Energies -24236.200510 Eh
Sum of electronic and thermal Enthalpies -24236.199566 Eh
Sum of electronic and thermal Free Energies -24236.314703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2286 -2.1116 -0.5262 2.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.9727 -325.8020 -311.6279 -33.6943 -10.7335 -35.3171

JOB |

Energies

Energy Value Units
SCF Done: -24240.4007843 Eh

Energy Value Units
HF -24240.4007843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3047 -2.0207 -0.6959 2.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.8710 -328.2645 -319.3083 -32.2326 -12.8862 -34.2313

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