GENERAL INFO

Title: 2-TpxIr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480767
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C27H32BIrN6
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: -1503.96935287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4714 -2.6994 4.5923 5.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.4052 -218.4216 -98.5881 -53.1605 61.5394 -27.4791

JOB |

Energies

Energy Value Units
SCF Done: -1503.96935287 Eh
Zero-point correction 0.544800 Eh
Thermal correction to Energy 0.578825 Eh
Thermal correction to Enthalpy 0.579769 Eh
Thermal correction to Gibbs Free Energy 0.480478 Eh
Sum of electronic and zero-point Energies -1503.424553 Eh
Sum of electronic and thermal Energies -1503.390528 Eh
Sum of electronic and thermal Enthalpies -1503.389584 Eh
Sum of electronic and thermal Free Energies -1503.488875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4714 -2.6994 4.5923 5.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.4052 -218.4216 -98.5882 -53.1605 61.5394 -27.4791

JOB |

Energies

Energy Value Units
SCF Done: -1505.48276097 Eh

Energy Value Units
HF -1505.482761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5524 -2.5834 4.6291 5.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.0341 -219.7081 -99.9753 -51.4928 61.2969 -25.2943

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