GENERAL INFO

Title: TS5-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480728
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: -24235.2514433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0110 -1.7783 -0.7021 1.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.7544 -321.8214 -318.3859 -27.4252 -18.8390 -33.9720

JOB |

Energies

Energy Value Units
SCF Done: -24235.2514433 Eh
Zero-point correction 0.232576 Eh
Thermal correction to Energy 0.267282 Eh
Thermal correction to Enthalpy 0.268226 Eh
Thermal correction to Gibbs Free Energy 0.156612 Eh
Sum of electronic and zero-point Energies -24235.018867 Eh
Sum of electronic and thermal Energies -24234.984161 Eh
Sum of electronic and thermal Enthalpies -24234.983217 Eh
Sum of electronic and thermal Free Energies -24235.094832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0110 -1.7783 -0.7021 1.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.7548 -321.8214 -318.3861 -27.4252 -18.8394 -33.9721

JOB |

Energies

Energy Value Units
SCF Done: -24239.1569504 Eh

Energy Value Units
HF -24239.1569504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0151 -1.6803 -0.8469 1.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.5186 -323.9811 -324.9549 -26.1727 -22.1510 -32.4696

Report data Creative Commons License
This HTML file Creative Commons License