GENERAL INFO

Title: 52-TpxIr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480768
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C33H38BIrN6
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: -1735.87697933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9259 -0.8616 4.9734 5.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.7561 -233.5361 -122.3728 -20.0891 59.7956 -0.3454

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Energies

Energy Value Units
SCF Done: -1735.87697933 Eh
Zero-point correction 0.646359 Eh
Thermal correction to Energy 0.685942 Eh
Thermal correction to Enthalpy 0.686886 Eh
Thermal correction to Gibbs Free Energy 0.576418 Eh
Sum of electronic and zero-point Energies -1735.230620 Eh
Sum of electronic and thermal Energies -1735.191037 Eh
Sum of electronic and thermal Enthalpies -1735.190093 Eh
Sum of electronic and thermal Free Energies -1735.300561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9259 -0.8616 4.9735 5.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.7560 -233.5364 -122.3724 -20.0894 59.7961 -0.3455

JOB |

Energies

Energy Value Units
SCF Done: -1737.63933060 Eh

Energy Value Units
HF -1737.6393306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9448 -0.7282 5.0063 5.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.5777 -234.7285 -124.0265 -17.8215 60.2095 1.9436

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