GENERAL INFO

Title: 11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480737
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: -24427.9509779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0504 1.9276 1.9747 2.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.7964 -305.8607 -288.0351 39.4239 28.4330 25.2194

JOB |

Energies

Energy Value Units
SCF Done: -24427.9509779 Eh
Zero-point correction 0.309893 Eh
Thermal correction to Energy 0.349136 Eh
Thermal correction to Enthalpy 0.350080 Eh
Thermal correction to Gibbs Free Energy 0.228622 Eh
Sum of electronic and zero-point Energies -24427.641084 Eh
Sum of electronic and thermal Energies -24427.601842 Eh
Sum of electronic and thermal Enthalpies -24427.600898 Eh
Sum of electronic and thermal Free Energies -24427.722356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0504 1.9276 1.9747 2.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.7966 -305.8608 -288.0351 39.4236 28.4330 25.2191

JOB |

Energies

Energy Value Units
SCF Done: -24432.0598070 Eh

Energy Value Units
HF -24432.059807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1090 2.1782 1.8606 2.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.8195 -306.9485 -293.9986 44.1392 27.2832 28.6714

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