GENERAL INFO

Title: 3-TpxIr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480769
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C28H36BIrN6
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: -1544.42184009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6242 -4.3954 1.5816 5.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.1597 -252.3782 -166.8382 -85.5102 -2.6821 -59.6190

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Energies

Energy Value Units
SCF Done: -1544.42184009 Eh
Zero-point correction 0.595545 Eh
Thermal correction to Energy 0.631841 Eh
Thermal correction to Enthalpy 0.632785 Eh
Thermal correction to Gibbs Free Energy 0.529936 Eh
Sum of electronic and zero-point Energies -1543.826295 Eh
Sum of electronic and thermal Energies -1543.789999 Eh
Sum of electronic and thermal Enthalpies -1543.789055 Eh
Sum of electronic and thermal Free Energies -1543.891904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6242 -4.3954 1.5816 5.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.1593 -252.3781 -166.8384 -85.5100 -2.6822 -59.6189

JOB |

Energies

Energy Value Units
SCF Done: -1545.98391248 Eh

Energy Value Units
HF -1545.9839125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6251 -4.4110 1.5673 5.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.0218 -254.7955 -169.7292 -86.0300 -2.8856 -59.3886

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