GENERAL INFO

Title: 23-meta
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480729
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C16H11BBr9IrN6
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: -24236.5002373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5431 1.8879 1.4316 2.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.7388 -280.8455 -271.6902 33.6261 11.7268 25.3705

JOB |

Energies

Energy Value Units
SCF Done: -24236.5002373 Eh
Zero-point correction 0.255174 Eh
Thermal correction to Energy 0.291205 Eh
Thermal correction to Enthalpy 0.292149 Eh
Thermal correction to Gibbs Free Energy 0.176841 Eh
Sum of electronic and zero-point Energies -24236.245064 Eh
Sum of electronic and thermal Energies -24236.209033 Eh
Sum of electronic and thermal Enthalpies -24236.208089 Eh
Sum of electronic and thermal Free Energies -24236.323396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5431 1.8879 1.4317 2.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.7399 -280.8456 -271.6899 33.6257 11.7266 25.3703

JOB |

Energies

Energy Value Units
SCF Done: -24240.4079327 Eh

Energy Value Units
HF -24240.4079327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5155 2.0977 1.1980 2.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.4279 -282.1850 -280.9348 37.2422 8.2344 27.7029

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