GENERAL INFO

Title: 35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480697
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C13H11BBr9IrN6
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: -24122.3352380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4603 0.5473 -0.5664 0.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.9254 -289.1027 -304.7097 6.7619 -16.6769 -4.3901

JOB |

Energies

Energy Value Units
SCF Done: -24122.3352380 Eh
Zero-point correction 0.239149 Eh
Thermal correction to Energy 0.273476 Eh
Thermal correction to Enthalpy 0.274420 Eh
Thermal correction to Gibbs Free Energy 0.164858 Eh
Sum of electronic and zero-point Energies -24122.096089 Eh
Sum of electronic and thermal Energies -24122.061762 Eh
Sum of electronic and thermal Enthalpies -24122.060818 Eh
Sum of electronic and thermal Free Energies -24122.170380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4603 0.5473 -0.5664 0.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.9254 -289.1027 -304.7100 6.7619 -16.6771 -4.3901

JOB |

Energies

Energy Value Units
SCF Done: -24126.1238043 Eh

Energy Value Units
HF -24126.1238043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4814 0.6203 -0.7657 1.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.2838 -291.8475 -313.0200 7.8784 -19.9584 -3.5645

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