GENERAL INFO

Title: 32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480757
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C11H5BBr9IrN6
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: -24042.5958668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0541 -0.9403 1.4032 1.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.7773 -286.7621 -236.2736 -14.5371 22.5276 -14.4133

JOB |

Energies

Energy Value Units
SCF Done: -24042.5958668 Eh
Zero-point correction 0.160448 Eh
Thermal correction to Energy 0.191468 Eh
Thermal correction to Enthalpy 0.192412 Eh
Thermal correction to Gibbs Free Energy 0.089475 Eh
Sum of electronic and zero-point Energies -24042.435418 Eh
Sum of electronic and thermal Energies -24042.404399 Eh
Sum of electronic and thermal Enthalpies -24042.403455 Eh
Sum of electronic and thermal Free Energies -24042.506392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0541 -0.9403 1.4032 1.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.7772 -286.7622 -236.2735 -14.5372 22.5278 -14.4134

JOB |

Energies

Energy Value Units
SCF Done: -24046.2967305 Eh

Energy Value Units
HF -24046.2967305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0178 -0.9206 1.2233 1.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7072 -289.6795 -243.9684 -14.3485 19.7488 -14.0093

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