GENERAL INFO

Title: 12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480739
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C21H13BBr9IrN6
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: -24427.9449648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0581 -1.6989 0.4661 2.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.6461 -348.2201 -316.3587 -32.7286 -6.5074 -31.6644

JOB |

Energies

Energy Value Units
SCF Done: -24427.9449648 Eh
Zero-point correction 0.309725 Eh
Thermal correction to Energy 0.348579 Eh
Thermal correction to Enthalpy 0.349523 Eh
Thermal correction to Gibbs Free Energy 0.230026 Eh
Sum of electronic and zero-point Energies -24427.635240 Eh
Sum of electronic and thermal Energies -24427.596386 Eh
Sum of electronic and thermal Enthalpies -24427.595442 Eh
Sum of electronic and thermal Free Energies -24427.714939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0581 -1.6989 0.4661 2.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.6460 -348.2199 -316.3585 -32.7283 -6.5075 -31.6642

JOB |

Energies

Energy Value Units
SCF Done: -24432.0526941 Eh

Energy Value Units
HF -24432.0526941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0180 -1.5759 0.3440 1.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.7931 -350.3281 -322.5793 -30.8583 -8.3230 -30.2743

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