GENERAL INFO

Title: 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480667
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C13H11BBr9IrN6
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: -24122.3410859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 0.0224 0.3749 0.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.6880 -290.6930 -284.7245 1.3176 1.8476 -7.5689

JOB |

Energies

Energy Value Units
SCF Done: -24122.3410859 Eh
Zero-point correction 0.238747 Eh
Thermal correction to Energy 0.272986 Eh
Thermal correction to Enthalpy 0.273930 Eh
Thermal correction to Gibbs Free Energy 0.164921 Eh
Sum of electronic and zero-point Energies -24122.102338 Eh
Sum of electronic and thermal Energies -24122.068100 Eh
Sum of electronic and thermal Enthalpies -24122.067156 Eh
Sum of electronic and thermal Free Energies -24122.176165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 0.0224 0.3749 0.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.6879 -290.6930 -284.7243 1.3175 1.8477 -7.5690

JOB |

Energies

Energy Value Units
SCF Done: -24126.1326125 Eh

Energy Value Units
HF -24126.1326125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0878 0.2166 0.2705 0.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.7164 -292.3428 -290.6437 4.7929 0.6266 -4.7525

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