GENERAL INFO

Title: TS5-41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480749
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C16H9BBr9IrN6
Calculation type: Single point Structure
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -24235.2202068 Eh
Zero-point correction 0.234453 Eh
Thermal correction to Energy 0.269789 Eh
Thermal correction to Enthalpy 0.270734 Eh
Thermal correction to Gibbs Free Energy 0.157673 Eh
Sum of electronic and zero-point Energies -24234.985754 Eh
Sum of electronic and thermal Energies -24234.950417 Eh
Sum of electronic and thermal Enthalpies -24234.949473 Eh
Sum of electronic and thermal Free Energies -24235.062534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8169 0.3766 -1.6335 4.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6314 -302.6631 -342.1945 24.1289 4.9592 -4.2675

Report data Creative Commons License
This HTML file Creative Commons License