GENERAL INFO

Title: TS28-29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480692
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C23H17BBr9IrN6
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: -24506.4338001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1969 -1.2135 0.7715 1.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.7711 -352.8525 -325.2558 -14.5010 9.2754 -20.8753

JOB |

Energies

Energy Value Units
SCF Done: -24506.4338001 Eh
Zero-point correction 0.362565 Eh
Thermal correction to Energy 0.404214 Eh
Thermal correction to Enthalpy 0.405158 Eh
Thermal correction to Gibbs Free Energy 0.278601 Eh
Sum of electronic and zero-point Energies -24506.071235 Eh
Sum of electronic and thermal Energies -24506.029587 Eh
Sum of electronic and thermal Enthalpies -24506.028642 Eh
Sum of electronic and thermal Free Energies -24506.155199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1969 -1.2135 0.7715 1.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.7713 -352.8523 -325.2559 -14.5010 9.2751 -20.8754

JOB |

Energies

Energy Value Units
SCF Done: -24510.6276473 Eh

Energy Value Units
HF -24510.6276473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3201 -1.1299 0.5714 1.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.2060 -355.1498 -333.8142 -12.8614 7.3637 -20.0801

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