GENERAL INFO

Title: TS6-7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480712
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C16H9BBr9IrN6
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: -24235.2516014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3153 0.0269 -0.7218 0.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.8437 -306.9356 -316.4426 0.3770 -22.7184 -9.1147

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Energies

Energy Value Units
SCF Done: -24235.2516014 Eh
Zero-point correction 0.233958 Eh
Thermal correction to Energy 0.268486 Eh
Thermal correction to Enthalpy 0.269430 Eh
Thermal correction to Gibbs Free Energy 0.158658 Eh
Sum of electronic and zero-point Energies -24235.017644 Eh
Sum of electronic and thermal Energies -24234.983115 Eh
Sum of electronic and thermal Enthalpies -24234.982171 Eh
Sum of electronic and thermal Free Energies -24235.092943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3153 0.0269 -0.7218 0.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.8437 -306.9358 -316.4423 0.3768 -22.7181 -9.1147

JOB |

Energies

Energy Value Units
SCF Done: -24239.1580364 Eh

Energy Value Units
HF -24239.1580364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2187 0.0626 -0.8886 0.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.9498 -309.4887 -323.9252 0.9203 -24.1922 -8.8288

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