GENERAL INFO

Title: 38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480682
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C15H9BBr9IrN6
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: -24197.2427805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4308 1.7315 0.9540 2.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.0394 -275.7316 -278.8858 31.8383 5.0706 19.7716

JOB |

Energies

Energy Value Units
SCF Done: -24197.2427805 Eh
Zero-point correction 0.228099 Eh
Thermal correction to Energy 0.262280 Eh
Thermal correction to Enthalpy 0.263225 Eh
Thermal correction to Gibbs Free Energy 0.152573 Eh
Sum of electronic and zero-point Energies -24197.014682 Eh
Sum of electronic and thermal Energies -24196.980500 Eh
Sum of electronic and thermal Enthalpies -24196.979556 Eh
Sum of electronic and thermal Free Energies -24197.090208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4309 1.7315 0.9540 2.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.0397 -275.7317 -278.8854 31.8380 5.0707 19.7714

JOB |

Energies

Energy Value Units
SCF Done: -24201.1082312 Eh

Energy Value Units
HF -24201.1082312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4071 1.9407 0.7734 2.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.8446 -277.0812 -286.3920 35.5250 2.3466 22.5240

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