GENERAL INFO

Title: 52-TpxBrIr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480764
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C33H35BBr3IrN6
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: -9455.33822829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5056 0.2383 3.6444 3.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.9179 -283.8156 -213.3356 2.2844 39.9880 2.6203

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Energies

Energy Value Units
SCF Done: -9455.33822829 Eh
Zero-point correction 0.616910 Eh
Thermal correction to Energy 0.661323 Eh
Thermal correction to Enthalpy 0.662267 Eh
Thermal correction to Gibbs Free Energy 0.538011 Eh
Sum of electronic and zero-point Energies -9454.721318 Eh
Sum of electronic and thermal Energies -9454.676906 Eh
Sum of electronic and thermal Enthalpies -9454.675962 Eh
Sum of electronic and thermal Free Energies -9454.800217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5056 0.2383 3.6444 3.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.9184 -283.8157 -213.3354 2.2843 39.9881 2.6203

JOB |

Energies

Energy Value Units
SCF Done: -9458.04729638 Eh

Energy Value Units
HF -9458.0472964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4946 0.4738 3.5849 3.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.4174 -285.3154 -218.3111 6.5884 38.8910 5.1142

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