GENERAL INFO

Title: 26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480707
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: -24274.5358453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6260 -2.8217 -1.6766 3.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.0499 -334.3702 -346.4093 -48.4530 -41.0464 -46.7815

JOB |

Energies

Energy Value Units
SCF Done: -24274.5358453 Eh
Zero-point correction 0.261324 Eh
Thermal correction to Energy 0.298326 Eh
Thermal correction to Enthalpy 0.299270 Eh
Thermal correction to Gibbs Free Energy 0.182866 Eh
Sum of electronic and zero-point Energies -24274.274521 Eh
Sum of electronic and thermal Energies -24274.237520 Eh
Sum of electronic and thermal Enthalpies -24274.236576 Eh
Sum of electronic and thermal Free Energies -24274.352979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6260 -2.8216 -1.6766 3.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.0499 -334.3702 -346.4087 -48.4528 -41.0460 -46.7813

JOB |

Energies

Energy Value Units
SCF Done: -24278.4838976 Eh

Energy Value Units
HF -24278.4838976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5503 -2.6667 -1.7634 3.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.0762 -336.3502 -352.0599 -45.7816 -41.8476 -44.6648

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