GENERAL INFO

Title: TS3-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480751
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C22H15BBr9IrN6
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: -24467.1723572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5710 -0.1796 0.6793 1.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.7001 -337.2547 -321.2208 -8.3522 -11.5553 -9.4087

JOB |

Energies

Energy Value Units
SCF Done: -24467.1723572 Eh
Zero-point correction 0.334385 Eh
Thermal correction to Energy 0.374956 Eh
Thermal correction to Enthalpy 0.375901 Eh
Thermal correction to Gibbs Free Energy 0.252710 Eh
Sum of electronic and zero-point Energies -24466.837973 Eh
Sum of electronic and thermal Energies -24466.797401 Eh
Sum of electronic and thermal Enthalpies -24466.796457 Eh
Sum of electronic and thermal Free Energies -24466.919647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5710 -0.1796 0.6793 1.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.6999 -337.2548 -321.2202 -8.3523 -11.5547 -9.4087

JOB |

Energies

Energy Value Units
SCF Done: -24471.3231178 Eh

Energy Value Units
HF -24471.3231178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4868 -0.0203 0.5817 1.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.3059 -339.0211 -327.3048 -5.5498 -12.1033 -7.6615

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