GENERAL INFO

Title: 50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480724
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: -24275.7302921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5927 1.7240 1.0391 2.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.9310 -288.0358 -290.1219 30.4797 4.7999 19.7454

JOB |

Energies

Energy Value Units
SCF Done: -24275.7302921 Eh
Zero-point correction 0.285015 Eh
Thermal correction to Energy 0.322528 Eh
Thermal correction to Enthalpy 0.323472 Eh
Thermal correction to Gibbs Free Energy 0.207273 Eh
Sum of electronic and zero-point Energies -24275.445277 Eh
Sum of electronic and thermal Energies -24275.407764 Eh
Sum of electronic and thermal Enthalpies -24275.406820 Eh
Sum of electronic and thermal Free Energies -24275.523019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5927 1.7240 1.0391 2.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.9313 -288.0361 -290.1214 30.4794 4.8002 19.7453

JOB |

Energies

Energy Value Units
SCF Done: -24279.6822713 Eh

Energy Value Units
HF -24279.6822713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6073 1.9410 0.9405 2.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.5380 -289.2067 -296.2439 34.0288 3.1393 22.7567

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