GENERAL INFO

Title: TS45-14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480718
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: -24236.4753851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6613 -0.6684 0.5836 1.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.5794 -306.7439 -290.7692 -11.8199 -2.3927 -13.8271

JOB |

Energies

Energy Value Units
SCF Done: -24236.4753851 Eh
Zero-point correction 0.252307 Eh
Thermal correction to Energy 0.287902 Eh
Thermal correction to Enthalpy 0.288846 Eh
Thermal correction to Gibbs Free Energy 0.176304 Eh
Sum of electronic and zero-point Energies -24236.223078 Eh
Sum of electronic and thermal Energies -24236.187483 Eh
Sum of electronic and thermal Enthalpies -24236.186539 Eh
Sum of electronic and thermal Free Energies -24236.299081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6613 -0.6684 0.5836 1.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.5790 -306.7441 -290.7690 -11.8201 -2.3925 -13.8274

JOB |

Energies

Energy Value Units
SCF Done: -24240.3835554 Eh

Energy Value Units
HF -24240.3835554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6519 -0.5504 0.4694 0.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.9441 -308.6618 -296.6921 -10.3152 -4.0855 -12.3599

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