GENERAL INFO

Title: 31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480696
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C17H13BBr9IrN6
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: -24275.7377462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5838 -1.5214 0.7476 1.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.2891 -327.6136 -294.4669 -21.8907 13.5893 -26.6272

JOB |

Energies

Energy Value Units
SCF Done: -24275.7377462 Eh
Zero-point correction 0.283788 Eh
Thermal correction to Energy 0.321049 Eh
Thermal correction to Enthalpy 0.321993 Eh
Thermal correction to Gibbs Free Energy 0.206215 Eh
Sum of electronic and zero-point Energies -24275.453958 Eh
Sum of electronic and thermal Energies -24275.416697 Eh
Sum of electronic and thermal Enthalpies -24275.415753 Eh
Sum of electronic and thermal Free Energies -24275.531531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5838 -1.5214 0.7476 1.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.2893 -327.6137 -294.4668 -21.8909 13.5893 -26.6272

JOB |

Energies

Energy Value Units
SCF Done: -24279.6874793 Eh

Energy Value Units
HF -24279.6874793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6456 -1.4161 0.6172 1.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.1453 -329.6379 -300.9810 -20.0473 11.8997 -25.0718

Report data Creative Commons License
This HTML file Creative Commons License