GENERAL INFO

Title: TS1-35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480701
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: -24122.3318803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4196 0.5742 -0.1596 0.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1297 -287.7157 -299.8875 14.7271 -0.9486 -3.2046

JOB |

Energies

Energy Value Units
SCF Done: -24122.3318803 Eh
Zero-point correction 0.236972 Eh
Thermal correction to Energy 0.270879 Eh
Thermal correction to Enthalpy 0.271823 Eh
Thermal correction to Gibbs Free Energy 0.163257 Eh
Sum of electronic and zero-point Energies -24122.094908 Eh
Sum of electronic and thermal Energies -24122.061002 Eh
Sum of electronic and thermal Enthalpies -24122.060058 Eh
Sum of electronic and thermal Free Energies -24122.168623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4196 0.5741 -0.1596 0.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1302 -287.7160 -299.8875 14.7268 -0.9486 -3.2048

JOB |

Energies

Energy Value Units
SCF Done: -24126.1215426 Eh

Energy Value Units
HF -24126.1215426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4295 0.7802 -0.2484 0.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.5109 -289.2510 -305.5219 18.4342 -2.3279 -0.1937

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