GENERAL INFO

Title: 48
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480723
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C11H7BBr9IrN6
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: -24043.8160309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1261 -0.8425 0.8174 1.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.1491 -282.0325 -259.8150 -16.7141 10.1510 -16.8698

JOB |

Energies

Energy Value Units
SCF Done: -24043.8160309 Eh
Zero-point correction 0.182915 Eh
Thermal correction to Energy 0.214803 Eh
Thermal correction to Enthalpy 0.215747 Eh
Thermal correction to Gibbs Free Energy 0.111980 Eh
Sum of electronic and zero-point Energies -24043.633116 Eh
Sum of electronic and thermal Energies -24043.601228 Eh
Sum of electronic and thermal Enthalpies -24043.600284 Eh
Sum of electronic and thermal Free Energies -24043.704051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1261 -0.8425 0.8174 1.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.1491 -282.0325 -259.8149 -16.7141 10.1511 -16.8698

JOB |

Energies

Energy Value Units
SCF Done: -24047.5190140 Eh

Energy Value Units
HF -24047.519014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1114 -0.7346 0.7382 1.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.1532 -284.3310 -265.2830 -14.9293 9.4185 -15.1222

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