GENERAL INFO

Title: 41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480747
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C16H9BBr9IrN6
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: -24235.2734678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3884 0.1734 -2.4083 4.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7208 -308.2225 -356.5918 17.0257 -12.5334 -0.7563

JOB |

Energies

Energy Value Units
SCF Done: -24235.2734678 Eh
Zero-point correction 0.237596 Eh
Thermal correction to Energy 0.272525 Eh
Thermal correction to Enthalpy 0.273469 Eh
Thermal correction to Gibbs Free Energy 0.161777 Eh
Sum of electronic and zero-point Energies -24235.035872 Eh
Sum of electronic and thermal Energies -24235.000942 Eh
Sum of electronic and thermal Enthalpies -24234.999998 Eh
Sum of electronic and thermal Free Energies -24235.111691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3884 0.1734 -2.4083 4.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7208 -308.2226 -356.5920 17.0257 -12.5335 -0.7564

JOB |

Energies

Energy Value Units
SCF Done: -24239.1761027 Eh

Energy Value Units
HF -24239.1761027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6607 0.1994 -2.7040 4.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7531 -310.7507 -366.7222 17.9901 -13.8994 -1.6583

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