GENERAL INFO

Title: 23-ortho-down
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480730
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: -24236.5017169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1717 1.6885 0.5790 1.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.4593 -284.7015 -293.8389 32.5225 1.3777 16.3836

JOB |

Energies

Energy Value Units
SCF Done: -24236.5017169 Eh
Zero-point correction 0.255645 Eh
Thermal correction to Energy 0.291410 Eh
Thermal correction to Enthalpy 0.292354 Eh
Thermal correction to Gibbs Free Energy 0.178628 Eh
Sum of electronic and zero-point Energies -24236.246072 Eh
Sum of electronic and thermal Energies -24236.210307 Eh
Sum of electronic and thermal Enthalpies -24236.209363 Eh
Sum of electronic and thermal Free Energies -24236.323089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1717 1.6885 0.5790 1.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.4594 -284.7014 -293.8392 32.5223 1.3774 16.3834

JOB |

Energies

Energy Value Units
SCF Done: -24240.4094315 Eh

Energy Value Units
HF -24240.4094315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1896 1.8941 0.4173 1.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.9449 -286.0462 -301.0861 35.8681 -1.3894 19.2239

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