GENERAL INFO

Title: TS17-18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480758
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: -24274.4976353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5250 -0.2319 0.4968 0.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.9654 -309.8971 -297.3588 -2.9808 -3.4328 -9.3750

JOB |

Energies

Energy Value Units
SCF Done: -24274.4976353 Eh
Zero-point correction 0.257354 Eh
Thermal correction to Energy 0.294033 Eh
Thermal correction to Enthalpy 0.294978 Eh
Thermal correction to Gibbs Free Energy 0.179155 Eh
Sum of electronic and zero-point Energies -24274.240281 Eh
Sum of electronic and thermal Energies -24274.203602 Eh
Sum of electronic and thermal Enthalpies -24274.202658 Eh
Sum of electronic and thermal Free Energies -24274.318481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5250 -0.2319 0.4968 0.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.9654 -309.8971 -297.3584 -2.9808 -3.4325 -9.3749

JOB |

Energies

Energy Value Units
SCF Done: -24278.4475321 Eh

Energy Value Units
HF -24278.4475321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4192 -0.1496 0.4318 0.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.9159 -312.0391 -302.3050 -1.3629 -3.2555 -7.9222

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