GENERAL INFO

Title: 49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480726
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C11H7BBr9IrN6
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: -24043.8046309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6068 -1.4329 -0.4639 1.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.0177 -291.9610 -284.2914 -24.2028 -17.5431 -26.6481

JOB |

Energies

Energy Value Units
SCF Done: -24043.8046309 Eh
Zero-point correction 0.179720 Eh
Thermal correction to Energy 0.212087 Eh
Thermal correction to Enthalpy 0.213031 Eh
Thermal correction to Gibbs Free Energy 0.106241 Eh
Sum of electronic and zero-point Energies -24043.624911 Eh
Sum of electronic and thermal Energies -24043.592544 Eh
Sum of electronic and thermal Enthalpies -24043.591600 Eh
Sum of electronic and thermal Free Energies -24043.698390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6068 -1.4329 -0.4639 1.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.0173 -291.9610 -284.2913 -24.2024 -17.5428 -26.6477

JOB |

Energies

Energy Value Units
SCF Done: -24047.5106599 Eh

Energy Value Units
HF -24047.5106599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5346 -1.3350 -0.5349 1.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.5799 -294.3069 -289.2338 -22.4370 -17.9290 -25.0692

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