GENERAL INFO

Title: 3-TpxBrIr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480766
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C28H33BBr3IrN6
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: -9263.88383305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1084 -3.1289 0.7076 3.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.5402 -301.8488 -247.4676 -59.5689 -14.0687 -53.4817

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Energies

Energy Value Units
SCF Done: -9263.88383305 Eh
Zero-point correction 0.566415 Eh
Thermal correction to Energy 0.607312 Eh
Thermal correction to Enthalpy 0.608256 Eh
Thermal correction to Gibbs Free Energy 0.492302 Eh
Sum of electronic and zero-point Energies -9263.317418 Eh
Sum of electronic and thermal Energies -9263.276521 Eh
Sum of electronic and thermal Enthalpies -9263.275577 Eh
Sum of electronic and thermal Free Energies -9263.391531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1084 -3.1289 0.7076 3.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.5397 -301.8487 -247.4675 -59.5689 -14.0686 -53.4818

JOB |

Energies

Energy Value Units
SCF Done: -9266.39261466 Eh

Energy Value Units
HF -9266.3926147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0686 -3.0499 0.6407 3.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.7117 -304.6812 -252.6500 -58.0761 -14.9308 -53.0236

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