GENERAL INFO

Title: TS11-12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480738
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C21H13BBr9IrN6
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: -24427.9342209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2950 -0.7241 0.9340 1.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.0711 -335.8920 -307.6687 -15.9265 -3.8174 -15.1737

JOB |

Energies

Energy Value Units
SCF Done: -24427.9342209 Eh
Zero-point correction 0.305594 Eh
Thermal correction to Energy 0.344519 Eh
Thermal correction to Enthalpy 0.345464 Eh
Thermal correction to Gibbs Free Energy 0.225185 Eh
Sum of electronic and zero-point Energies -24427.628627 Eh
Sum of electronic and thermal Energies -24427.589702 Eh
Sum of electronic and thermal Enthalpies -24427.588757 Eh
Sum of electronic and thermal Free Energies -24427.709036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2950 -0.7241 0.9340 1.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.0708 -335.8920 -307.6683 -15.9264 -3.8170 -15.1736

JOB |

Energies

Energy Value Units
SCF Done: -24432.0422634 Eh

Energy Value Units
HF -24432.0422634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2415 -0.5312 0.8222 1.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.6779 -337.3290 -313.7731 -12.7764 -4.9814 -13.0447

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