GENERAL INFO

Title: 51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480746
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C17H13BBr9IrN6
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: -24275.7374260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7066 -1.5576 -0.6584 1.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.4044 -327.9344 -322.9189 -27.0198 -20.9980 -31.1280

JOB |

Energies

Energy Value Units
SCF Done: -24275.7374260 Eh
Zero-point correction 0.283880 Eh
Thermal correction to Energy 0.322190 Eh
Thermal correction to Enthalpy 0.323134 Eh
Thermal correction to Gibbs Free Energy 0.205277 Eh
Sum of electronic and zero-point Energies -24275.453546 Eh
Sum of electronic and thermal Energies -24275.415236 Eh
Sum of electronic and thermal Enthalpies -24275.414292 Eh
Sum of electronic and thermal Free Energies -24275.532149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7066 -1.5576 -0.6584 1.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.4050 -327.9342 -322.9180 -27.0200 -20.9979 -31.1279

JOB |

Energies

Energy Value Units
SCF Done: -24279.6883017 Eh

Energy Value Units
HF -24279.6883017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6905 -1.4569 -0.7651 1.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.9011 -330.2998 -328.9189 -25.6854 -22.5772 -29.7294

Report data Creative Commons License
This HTML file Creative Commons License