GENERAL INFO

Title: TS8-9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480685
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C22H15BBr9IrN6
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: -24467.1816510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2750 -1.0553 0.7944 1.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.2763 -344.4731 -318.2557 -12.3796 3.1554 -18.6845

JOB |

Energies

Energy Value Units
SCF Done: -24467.1816510 Eh
Zero-point correction 0.334219 Eh
Thermal correction to Energy 0.374516 Eh
Thermal correction to Enthalpy 0.375460 Eh
Thermal correction to Gibbs Free Energy 0.250897 Eh
Sum of electronic and zero-point Energies -24466.847432 Eh
Sum of electronic and thermal Energies -24466.807135 Eh
Sum of electronic and thermal Enthalpies -24466.806191 Eh
Sum of electronic and thermal Free Energies -24466.930754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2750 -1.0553 0.7944 1.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.2762 -344.4727 -318.2555 -12.3792 3.1553 -18.6842

JOB |

Energies

Energy Value Units
SCF Done: -24471.3335480 Eh

Energy Value Units
HF -24471.333548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0683 -0.9557 0.6598 1.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.5360 -346.7276 -324.8699 -10.2032 3.6346 -17.4231

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