GENERAL INFO

Title: TS21-22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480688
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: -24236.4778583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3315 -0.8903 0.9807 1.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.1252 -312.6022 -281.4352 -8.6988 9.5771 -15.6912

JOB |

Energies

Energy Value Units
SCF Done: -24236.4778583 Eh
Zero-point correction 0.251906 Eh
Thermal correction to Energy 0.287262 Eh
Thermal correction to Enthalpy 0.288207 Eh
Thermal correction to Gibbs Free Energy 0.174224 Eh
Sum of electronic and zero-point Energies -24236.225953 Eh
Sum of electronic and thermal Energies -24236.190596 Eh
Sum of electronic and thermal Enthalpies -24236.189652 Eh
Sum of electronic and thermal Free Energies -24236.303634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3315 -0.8903 0.9807 1.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.1243 -312.6021 -281.4346 -8.6986 9.5777 -15.6911

JOB |

Energies

Energy Value Units
SCF Done: -24240.3864687 Eh

Energy Value Units
HF -24240.3864687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1750 -0.7228 0.8323 1.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.9105 -314.4080 -288.0730 -5.3761 9.3897 -13.5101

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