GENERAL INFO

Title: TS19-20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480736
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C17H11BBr9IrN6
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: -24274.5395423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7148 0.7736 1.0525 1.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.2428 -302.9171 -289.1331 21.4282 24.8204 2.7342

JOB |

Energies

Energy Value Units
SCF Done: -24274.5395423 Eh
Zero-point correction 0.262479 Eh
Thermal correction to Energy 0.298141 Eh
Thermal correction to Enthalpy 0.299085 Eh
Thermal correction to Gibbs Free Energy 0.186373 Eh
Sum of electronic and zero-point Energies -24274.277063 Eh
Sum of electronic and thermal Energies -24274.241402 Eh
Sum of electronic and thermal Enthalpies -24274.240457 Eh
Sum of electronic and thermal Free Energies -24274.353169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7148 0.7736 1.0525 1.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.2427 -302.9170 -289.1333 21.4283 24.8203 2.7344

JOB |

Energies

Energy Value Units
SCF Done: -24278.4871323 Eh

Energy Value Units
HF -24278.4871323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7394 0.9821 0.9630 1.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.2617 -304.4726 -294.5246 25.2847 23.7718 5.7387

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