GENERAL INFO

Title: TS26-27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480705
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C17H11BBr9IrN6
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: -24274.5143063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2865 0.5706 -2.0038 2.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.5851 -310.0111 -352.3366 10.1141 -45.0633 -6.6287

JOB |

Energies

Energy Value Units
SCF Done: -24274.5143063 Eh
Zero-point correction 0.261738 Eh
Thermal correction to Energy 0.297883 Eh
Thermal correction to Enthalpy 0.298827 Eh
Thermal correction to Gibbs Free Energy 0.184186 Eh
Sum of electronic and zero-point Energies -24274.252569 Eh
Sum of electronic and thermal Energies -24274.216423 Eh
Sum of electronic and thermal Enthalpies -24274.215479 Eh
Sum of electronic and thermal Free Energies -24274.330120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2865 0.5706 -2.0038 2.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.5842 -310.0111 -352.3368 10.1141 -45.0632 -6.6287

JOB |

Energies

Energy Value Units
SCF Done: -24278.4619069 Eh

Energy Value Units
HF -24278.4619069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2140 0.6368 -2.1236 2.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.5712 -312.5101 -359.2057 11.1199 -45.9023 -5.9224

Report data Creative Commons License
This HTML file Creative Commons License