GENERAL INFO

Title: 27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480706
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: -24274.5569169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3291 0.7204 -0.7936 1.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.7819 -306.7014 -329.2374 17.4981 -16.7476 -0.9997

JOB |

Energies

Energy Value Units
SCF Done: -24274.5569169 Eh
Zero-point correction 0.264548 Eh
Thermal correction to Energy 0.300649 Eh
Thermal correction to Enthalpy 0.301593 Eh
Thermal correction to Gibbs Free Energy 0.187947 Eh
Sum of electronic and zero-point Energies -24274.292369 Eh
Sum of electronic and thermal Energies -24274.256268 Eh
Sum of electronic and thermal Enthalpies -24274.255324 Eh
Sum of electronic and thermal Free Energies -24274.368970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3291 0.7204 -0.7936 1.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.7815 -306.7013 -329.2376 17.4982 -16.7476 -0.9997

JOB |

Energies

Energy Value Units
SCF Done: -24278.5025145 Eh

Energy Value Units
HF -24278.5025145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2983 0.9159 -1.0355 1.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.8768 -308.2697 -338.5627 20.6645 -20.9123 1.1361

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