GENERAL INFO

Title: TS50-51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480745
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: -24275.7150294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8231 -0.1467 0.3330 0.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.2262 -309.0538 -304.1734 -3.9856 -8.4200 -8.1609

JOB |

Energies

Energy Value Units
SCF Done: -24275.7150294 Eh
Zero-point correction 0.281222 Eh
Thermal correction to Energy 0.318421 Eh
Thermal correction to Enthalpy 0.319365 Eh
Thermal correction to Gibbs Free Energy 0.204258 Eh
Sum of electronic and zero-point Energies -24275.433808 Eh
Sum of electronic and thermal Energies -24275.396608 Eh
Sum of electronic and thermal Enthalpies -24275.395664 Eh
Sum of electronic and thermal Free Energies -24275.510771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8231 -0.1467 0.3329 0.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.2265 -309.0542 -304.1741 -3.9857 -8.4204 -8.1610

JOB |

Energies

Energy Value Units
SCF Done: -24279.6661813 Eh

Energy Value Units
HF -24279.6661813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7976 -0.0338 0.2510 0.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.2074 -311.0564 -309.6430 -2.3862 -9.3412 -6.5586

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