GENERAL INFO

Title: 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480711
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: -24235.2674657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4733 -2.2279 -0.4328 2.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.4064 -323.1883 -310.0977 -37.8035 -17.8973 -37.4228

JOB |

Energies

Energy Value Units
SCF Done: -24235.2674657 Eh
Zero-point correction 0.233136 Eh
Thermal correction to Energy 0.268651 Eh
Thermal correction to Enthalpy 0.269595 Eh
Thermal correction to Gibbs Free Energy 0.155922 Eh
Sum of electronic and zero-point Energies -24235.034329 Eh
Sum of electronic and thermal Energies -24234.998815 Eh
Sum of electronic and thermal Enthalpies -24234.997871 Eh
Sum of electronic and thermal Free Energies -24235.111544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4733 -2.2279 -0.4328 2.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.4059 -323.1882 -310.0981 -37.8034 -17.8974 -37.4229

JOB |

Energies

Energy Value Units
SCF Done: -24239.1740239 Eh

Energy Value Units
HF -24239.1740239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4117 -2.1184 -0.5215 2.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.4646 -325.3377 -315.6393 -36.0572 -18.9016 -35.8854

Report data Creative Commons License
This HTML file Creative Commons License