GENERAL INFO

Title: 53-ortho-down
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480743
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: -24467.2061844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3938 1.9253 1.6964 2.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.9626 -314.3464 -301.1088 41.0044 27.2628 22.4399

JOB |

Energies

Energy Value Units
SCF Done: -24467.2061844 Eh
Zero-point correction 0.336934 Eh
Thermal correction to Energy 0.377887 Eh
Thermal correction to Enthalpy 0.378831 Eh
Thermal correction to Gibbs Free Energy 0.253367 Eh
Sum of electronic and zero-point Energies -24466.869251 Eh
Sum of electronic and thermal Energies -24466.828297 Eh
Sum of electronic and thermal Enthalpies -24466.827353 Eh
Sum of electronic and thermal Free Energies -24466.952818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3938 1.9253 1.6964 2.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.9623 -314.3464 -301.1090 41.0046 27.2629 22.4399

JOB |

Energies

Energy Value Units
SCF Done: -24471.3571018 Eh

Energy Value Units
HF -24471.3571018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4294 2.1726 1.6123 2.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.0078 -315.4691 -306.4341 45.4279 26.4639 26.1036

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