GENERAL INFO

Title: /SET iodobenzene_radical_anion_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486179
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Tuttle, Tell: Robertson, Craig: Nelson, David: Clark, Kenneth: Tyerman, Seb: Stewart, Alexander: Evans, Laura: Kennedy, Alan: Kolodziejczak, Krystian
Formula: C6H5I
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -243.035127213 Eh

Spin

S^2

S**2 before annihilation = 0.7646

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4537 -1.3300 0.0132 8.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2144 -58.2127 -67.1037 -2.3382 0.0455 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -243.035127213 Eh
Zero-point correction 0.087841 Eh
Thermal correction to Energy 0.099274 Eh
Thermal correction to Enthalpy 0.100551 Eh
Thermal correction to Gibbs Free Energy 0.032359 Eh
Sum of electronic and zero-point Energies -242.947287 Eh
Sum of electronic and thermal Energies -242.935853 Eh
Sum of electronic and thermal Enthalpies -242.934577 Eh
Sum of electronic and thermal Free Energies -243.002769 Eh

Spin

S^2

S**2 before annihilation = 0.7646

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4537 -1.3300 0.0132 8.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2144 -58.2127 -67.1037 -2.3382 0.0455 -0.0023

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