GENERAL INFO

Title: 25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480710
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C9H5BBr9IrN6
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: -23966.5372744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2676 -0.7015 0.8979 1.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.6115 -273.9527 -245.1068 -6.9761 15.0809 -15.0228

JOB |

Energies

Energy Value Units
SCF Done: -23966.5372744 Eh
Zero-point correction 0.145614 Eh
Thermal correction to Energy 0.174664 Eh
Thermal correction to Enthalpy 0.175608 Eh
Thermal correction to Gibbs Free Energy 0.075246 Eh
Sum of electronic and zero-point Energies -23966.391661 Eh
Sum of electronic and thermal Energies -23966.362611 Eh
Sum of electronic and thermal Enthalpies -23966.361666 Eh
Sum of electronic and thermal Free Energies -23966.462029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2676 -0.7015 0.8979 1.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.6116 -273.9529 -245.1071 -6.9761 15.0808 -15.0229

JOB |

Energies

Energy Value Units
SCF Done: -23970.1582784 Eh

Energy Value Units
HF -23970.1582784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2978 -0.5861 0.7490 0.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.7526 -275.6628 -251.6062 -5.0223 12.9781 -13.2349

Report data Creative Commons License
This HTML file Creative Commons License