GENERAL INFO

Title: 30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480702
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: -24275.7452749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1349 -1.8474 -0.8606 2.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.8759 -331.4130 -326.1368 -29.8136 -20.7807 -34.4757

JOB |

Energies

Energy Value Units
SCF Done: -24275.7452749 Eh
Zero-point correction 0.284564 Eh
Thermal correction to Energy 0.322269 Eh
Thermal correction to Enthalpy 0.323213 Eh
Thermal correction to Gibbs Free Energy 0.205163 Eh
Sum of electronic and zero-point Energies -24275.460711 Eh
Sum of electronic and thermal Energies -24275.423006 Eh
Sum of electronic and thermal Enthalpies -24275.422062 Eh
Sum of electronic and thermal Free Energies -24275.540112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1349 -1.8474 -0.8606 2.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.8762 -331.4128 -326.1366 -29.8135 -20.7806 -34.4755

JOB |

Energies

Energy Value Units
SCF Done: -24279.6957433 Eh

Energy Value Units
HF -24279.6957433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0541 -1.7583 -1.0440 2.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.9034 -333.7980 -334.1800 -28.2496 -23.0565 -33.3591

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