GENERAL INFO

Title: 33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480732
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: -24506.4419452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5729 1.3226 1.3022 2.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.5308 -326.1622 -316.0673 17.7571 -1.8617 14.0476

JOB |

Energies

Energy Value Units
SCF Done: -24506.4419452 Eh
Zero-point correction 0.366632 Eh
Thermal correction to Energy 0.408976 Eh
Thermal correction to Enthalpy 0.409920 Eh
Thermal correction to Gibbs Free Energy 0.283334 Eh
Sum of electronic and zero-point Energies -24506.075313 Eh
Sum of electronic and thermal Energies -24506.032970 Eh
Sum of electronic and thermal Enthalpies -24506.032026 Eh
Sum of electronic and thermal Free Energies -24506.158611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5729 1.3226 1.3021 2.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.5303 -326.1621 -316.0679 17.7573 -1.8620 14.0476

JOB |

Energies

Energy Value Units
SCF Done: -24510.6350774 Eh

Energy Value Units
HF -24510.6350774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5373 1.6200 1.1727 2.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.2659 -326.9927 -323.0855 23.0726 -3.6047 17.6209

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