GENERAL INFO

Title: TS30-31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480695
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C17H13BBr9IrN6
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: -24275.7282310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2413 -1.9619 0.1568 1.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.5443 -329.7879 -306.1057 -31.0443 0.6369 -32.6776

JOB |

Energies

Energy Value Units
SCF Done: -24275.7282310 Eh
Zero-point correction 0.280845 Eh
Thermal correction to Energy 0.317928 Eh
Thermal correction to Enthalpy 0.318872 Eh
Thermal correction to Gibbs Free Energy 0.202979 Eh
Sum of electronic and zero-point Energies -24275.447386 Eh
Sum of electronic and thermal Energies -24275.410303 Eh
Sum of electronic and thermal Enthalpies -24275.409359 Eh
Sum of electronic and thermal Free Energies -24275.525252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2413 -1.9619 0.1568 1.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.5444 -329.7879 -306.1058 -31.0442 0.6368 -32.6775

JOB |

Energies

Energy Value Units
SCF Done: -24279.6778452 Eh

Energy Value Units
HF -24279.6778452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2628 -1.8183 0.0501 1.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.5249 -331.9725 -311.7845 -28.7902 -1.3706 -30.6589

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