GENERAL INFO

Title: 21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480687
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C16H11BBr9IrN6
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: -24236.4927573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5543 -1.0906 1.0424 2.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.9329 -308.7787 -280.2068 -19.6068 -5.1049 -16.5656

JOB |

Energies

Energy Value Units
SCF Done: -24236.4927573 Eh
Zero-point correction 0.255190 Eh
Thermal correction to Energy 0.290585 Eh
Thermal correction to Enthalpy 0.291529 Eh
Thermal correction to Gibbs Free Energy 0.177378 Eh
Sum of electronic and zero-point Energies -24236.237568 Eh
Sum of electronic and thermal Energies -24236.202172 Eh
Sum of electronic and thermal Enthalpies -24236.201228 Eh
Sum of electronic and thermal Free Energies -24236.315379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5543 -1.0905 1.0424 2.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.9332 -308.7788 -280.2064 -19.6066 -5.1047 -16.5653

JOB |

Energies

Energy Value Units
SCF Done: -24240.4000298 Eh

Energy Value Units
HF -24240.4000298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3983 -0.9579 0.9198 1.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.8095 -311.0764 -286.0798 -17.0003 -4.5519 -14.8940

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