GENERAL INFO

Title: 2-TpxBrIr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480765
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C27H29BBr3IrN6
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: -9223.42971427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0604 -2.0383 3.2112 3.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.6127 -272.6089 -191.1272 -37.8023 41.2721 -31.2073

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Energies

Energy Value Units
SCF Done: -9223.42971427 Eh
Zero-point correction 0.515072 Eh
Thermal correction to Energy 0.554078 Eh
Thermal correction to Enthalpy 0.555022 Eh
Thermal correction to Gibbs Free Energy 0.440911 Eh
Sum of electronic and zero-point Energies -9222.914642 Eh
Sum of electronic and thermal Energies -9222.875636 Eh
Sum of electronic and thermal Enthalpies -9222.874692 Eh
Sum of electronic and thermal Free Energies -9222.988804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0605 -2.0383 3.2112 3.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.6126 -272.6087 -191.1276 -37.8024 41.2716 -31.2075

JOB |

Energies

Energy Value Units
SCF Done: -9225.89005268 Eh

Energy Value Units
HF -9225.8900527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0838 -1.8733 3.1457 3.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.8988 -274.6968 -196.0343 -34.9429 39.8084 -29.6156

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