GENERAL INFO

Title: TS42-43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480689
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C17H13BBr9IrN6
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: -24275.7159377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3347 -0.4462 0.7159 0.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.5336 -316.6899 -295.2061 -0.9952 4.7611 -10.9786

JOB |

Energies

Energy Value Units
SCF Done: -24275.7159377 Eh
Zero-point correction 0.280268 Eh
Thermal correction to Energy 0.317451 Eh
Thermal correction to Enthalpy 0.318395 Eh
Thermal correction to Gibbs Free Energy 0.201359 Eh
Sum of electronic and zero-point Energies -24275.435670 Eh
Sum of electronic and thermal Energies -24275.398487 Eh
Sum of electronic and thermal Enthalpies -24275.397542 Eh
Sum of electronic and thermal Free Energies -24275.514579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3346 -0.4462 0.7159 0.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.5324 -316.6898 -295.2053 -0.9952 4.7621 -10.9786

JOB |

Energies

Energy Value Units
SCF Done: -24279.6675143 Eh

Energy Value Units
HF -24279.6675143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1577 -0.3366 0.5668 0.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.5765 -319.1919 -302.0721 1.4052 4.7720 -9.5824

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