GENERAL INFO

Title: 10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480713
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C15H7BBr9IrN6
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: -24195.9922777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5659 -1.2130 0.9927 1.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.0450 -308.6213 -271.9178 -19.4409 3.9115 -21.0839

JOB |

Energies

Energy Value Units
SCF Done: -24196.0342861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2904 -1.4607 1.0342 1.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.6255 -312.3107 -271.1345 -22.2344 7.3985 -24.2504

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Energies

Energy Value Units
SCF Done: -24196.0342861 Eh
Zero-point correction 0.208452 Eh
Thermal correction to Energy 0.241765 Eh
Thermal correction to Enthalpy 0.242709 Eh
Thermal correction to Gibbs Free Energy 0.134895 Eh
Sum of electronic and zero-point Energies -24195.825834 Eh
Sum of electronic and thermal Energies -24195.792521 Eh
Sum of electronic and thermal Enthalpies -24195.791577 Eh
Sum of electronic and thermal Free Energies -24195.899391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2904 -1.4607 1.0342 1.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.6248 -312.3107 -271.1351 -22.2345 7.3983 -24.2505

JOB |

Energies

Energy Value Units
SCF Done: -24199.8941822 Eh

Energy Value Units
HF -24199.8941822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1896 -1.3551 0.8514 1.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.9219 -314.1786 -278.7469 -20.4184 5.4949 -22.7948

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