GENERAL INFO

Title: 17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480760
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C17H11BBr9IrN6
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: -24274.5127751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5226 1.7386 1.5311 2.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.4002 -287.2063 -277.5452 30.3544 13.8913 20.3651

JOB |

Energies

Energy Value Units
SCF Done: -24274.5127751 Eh
Zero-point correction 0.261647 Eh
Thermal correction to Energy 0.298569 Eh
Thermal correction to Enthalpy 0.299513 Eh
Thermal correction to Gibbs Free Energy 0.183253 Eh
Sum of electronic and zero-point Energies -24274.251128 Eh
Sum of electronic and thermal Energies -24274.214206 Eh
Sum of electronic and thermal Enthalpies -24274.213262 Eh
Sum of electronic and thermal Free Energies -24274.329522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5226 1.7386 1.5311 2.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.4001 -287.2060 -277.5450 30.3547 13.8913 20.3654

JOB |

Energies

Energy Value Units
SCF Done: -24278.4629598 Eh

Energy Value Units
HF -24278.4629598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4597 1.9479 1.4495 2.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.1806 -288.3168 -283.1160 34.2637 13.2077 23.5195

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