GENERAL INFO

Title: TS46-47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480721
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C11H9BBr9IrN6
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: -24045.0126696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1010 -0.9656 0.3063 1.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.0275 -289.8457 -269.8783 -12.8200 3.6393 -19.2812

JOB |

Energies

Energy Value Units
SCF Done: -24045.0126696 Eh
Zero-point correction 0.198691 Eh
Thermal correction to Energy 0.231346 Eh
Thermal correction to Enthalpy 0.232290 Eh
Thermal correction to Gibbs Free Energy 0.126178 Eh
Sum of electronic and zero-point Energies -24044.813979 Eh
Sum of electronic and thermal Energies -24044.781324 Eh
Sum of electronic and thermal Enthalpies -24044.780379 Eh
Sum of electronic and thermal Free Energies -24044.886491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1010 -0.9655 0.3063 1.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.0272 -289.8456 -269.8780 -12.8198 3.6395 -19.2810

JOB |

Energies

Energy Value Units
SCF Done: -24048.7205134 Eh

Energy Value Units
HF -24048.7205134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1567 -0.8991 0.2055 0.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.4654 -292.5882 -275.3816 -11.5803 2.5280 -18.0752

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