GENERAL INFO

Title: TS45-13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480741
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: -24236.4706391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5109 -0.3454 0.2537 0.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.0519 -304.7225 -299.7227 -5.6093 -6.6231 -11.2080

JOB |

Energies

Energy Value Units
SCF Done: -24236.4706391 Eh
Zero-point correction 0.252596 Eh
Thermal correction to Energy 0.288355 Eh
Thermal correction to Enthalpy 0.289299 Eh
Thermal correction to Gibbs Free Energy 0.175847 Eh
Sum of electronic and zero-point Energies -24236.218043 Eh
Sum of electronic and thermal Energies -24236.182284 Eh
Sum of electronic and thermal Enthalpies -24236.181340 Eh
Sum of electronic and thermal Free Energies -24236.294792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5109 -0.3454 0.2537 0.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.0506 -304.7224 -299.7226 -5.6092 -6.6227 -11.2081

JOB |

Energies

Energy Value Units
SCF Done: -24240.3788298 Eh

Energy Value Units
HF -24240.3788298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4293 -0.2388 0.1479 0.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.8156 -306.7508 -305.5881 -3.7411 -7.4304 -9.6771

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