GENERAL INFO

Title: TS15-16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480761
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: -24122.2847374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5083 -0.8474 0.0892 0.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.2292 -298.8782 -286.4067 -15.9230 -7.4726 -18.5424

JOB |

Energies

Energy Value Units
SCF Done: -24122.2847374 Eh
Zero-point correction 0.231943 Eh
Thermal correction to Energy 0.267037 Eh
Thermal correction to Enthalpy 0.267982 Eh
Thermal correction to Gibbs Free Energy 0.155374 Eh
Sum of electronic and zero-point Energies -24122.052795 Eh
Sum of electronic and thermal Energies -24122.017700 Eh
Sum of electronic and thermal Enthalpies -24122.016756 Eh
Sum of electronic and thermal Free Energies -24122.129364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5083 -0.8474 0.0892 0.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.2295 -298.8783 -286.4069 -15.9230 -7.4728 -18.5425

JOB |

Energies

Energy Value Units
SCF Done: -24126.0769557 Eh

Energy Value Units
HF -24126.0769557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4245 -0.8267 -0.0087 0.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.9424 -301.6647 -292.1608 -15.3164 -8.0899 -17.7699

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