GENERAL INFO

Title: TS20-26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480704
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C17H11BBr9IrN6
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: -24274.5112076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2217 -2.1290 -2.3112 3.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.1747 -331.8456 -363.6396 -33.7725 -50.3014 -41.7643

JOB |

Energies

Energy Value Units
SCF Done: -24274.5112076 Eh
Zero-point correction 0.260386 Eh
Thermal correction to Energy 0.296569 Eh
Thermal correction to Enthalpy 0.297513 Eh
Thermal correction to Gibbs Free Energy 0.183943 Eh
Sum of electronic and zero-point Energies -24274.250821 Eh
Sum of electronic and thermal Energies -24274.214639 Eh
Sum of electronic and thermal Enthalpies -24274.213695 Eh
Sum of electronic and thermal Free Energies -24274.327265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2217 -2.1290 -2.3112 3.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.1746 -331.8455 -363.6395 -33.7725 -50.3013 -41.7643

JOB |

Energies

Energy Value Units
SCF Done: -24278.4582007 Eh

Energy Value Units
HF -24278.4582007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2266 -2.0113 -2.4441 3.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.4473 -333.8528 -370.3275 -32.0422 -53.1865 -39.9793

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