GENERAL INFO

Title: 52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480750
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C27H17BBr9IrN6
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: -24658.6508351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1291 1.5566 2.0546 2.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.5747 -340.7404 -318.2017 25.9634 17.9893 18.7828

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Energies

Energy Value Units
SCF Done: -24658.6508351 Eh
Zero-point correction 0.391829 Eh
Thermal correction to Energy 0.435869 Eh
Thermal correction to Enthalpy 0.436814 Eh
Thermal correction to Gibbs Free Energy 0.306709 Eh
Sum of electronic and zero-point Energies -24658.259007 Eh
Sum of electronic and thermal Energies -24658.214966 Eh
Sum of electronic and thermal Enthalpies -24658.214022 Eh
Sum of electronic and thermal Free Energies -24658.344126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1291 1.5566 2.0546 2.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.5749 -340.7406 -318.2012 25.9631 17.9896 18.7827

JOB |

Energies

Energy Value Units
SCF Done: -24663.0016983 Eh

Energy Value Units
HF -24663.0016983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0951 1.8548 1.8961 2.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.5553 -341.6363 -325.5160 31.3257 15.7712 22.2283

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