GENERAL INFO

Title: 22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480755
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: -24236.4918513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7591 -0.4625 0.7098 1.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.4205 -312.3654 -289.6074 4.8585 18.8256 -11.8224

JOB |

Energies

Energy Value Units
SCF Done: -24236.4918513 Eh
Zero-point correction 0.256759 Eh
Thermal correction to Energy 0.292305 Eh
Thermal correction to Enthalpy 0.293249 Eh
Thermal correction to Gibbs Free Energy 0.177941 Eh
Sum of electronic and zero-point Energies -24236.235093 Eh
Sum of electronic and thermal Energies -24236.199546 Eh
Sum of electronic and thermal Enthalpies -24236.198602 Eh
Sum of electronic and thermal Free Energies -24236.313910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7591 -0.4625 0.7098 1.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.4205 -312.3653 -289.6072 4.8586 18.8257 -11.8222

JOB |

Energies

Energy Value Units
SCF Done: -24240.4005670 Eh

Energy Value Units
HF -24240.400567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9276 -0.2387 0.5569 1.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.0440 -313.9016 -296.3086 9.1229 18.5071 -8.8615

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