GENERAL INFO

Title: 39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480740
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C15H9BBr9IrN6
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: -24197.2437478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3308 -0.4243 1.8098 1.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.4459 -303.9601 -257.1753 0.0525 31.1904 -9.4972

JOB |

Energies

Energy Value Units
SCF Done: -24197.2437478 Eh
Zero-point correction 0.226441 Eh
Thermal correction to Energy 0.260795 Eh
Thermal correction to Enthalpy 0.261740 Eh
Thermal correction to Gibbs Free Energy 0.150106 Eh
Sum of electronic and zero-point Energies -24197.017307 Eh
Sum of electronic and thermal Energies -24196.982952 Eh
Sum of electronic and thermal Enthalpies -24196.982008 Eh
Sum of electronic and thermal Free Energies -24197.093642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3307 -0.4243 1.8098 1.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.4462 -303.9601 -257.1755 0.0524 31.1901 -9.4973

JOB |

Energies

Energy Value Units
SCF Done: -24201.1083494 Eh

Energy Value Units
HF -24201.1083494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4008 -0.3075 1.7085 1.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.7109 -305.7288 -262.6637 2.3639 30.5502 -7.6936

Report data Creative Commons License
This HTML file Creative Commons License