GENERAL INFO

Title: 23-ortho-up
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480731
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C16H11BBr9IrN6
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: -24236.5005819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6297 1.5269 1.2493 2.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.8514 -285.1069 -277.2609 26.9317 7.4150 18.6798

JOB |

Energies

Energy Value Units
SCF Done: -24236.5005819 Eh
Zero-point correction 0.255097 Eh
Thermal correction to Energy 0.291037 Eh
Thermal correction to Enthalpy 0.291981 Eh
Thermal correction to Gibbs Free Energy 0.177114 Eh
Sum of electronic and zero-point Energies -24236.245485 Eh
Sum of electronic and thermal Energies -24236.209545 Eh
Sum of electronic and thermal Enthalpies -24236.208601 Eh
Sum of electronic and thermal Free Energies -24236.323468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6297 1.5269 1.2493 2.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.8515 -285.1069 -277.2603 26.9317 7.4152 18.6799

JOB |

Energies

Energy Value Units
SCF Done: -24240.4078627 Eh

Energy Value Units
HF -24240.4078627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5722 1.7374 1.0128 2.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.5941 -286.2932 -286.3939 30.7096 4.3244 21.1701

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