GENERAL INFO

Title: /phenyl_attack_iodobenzene phenyl_attack_iodobenzene_product_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486150
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: C12H10I
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: 0 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: -474.569398225 Eh

Spin

S^2

S**2 before annihilation = 0.7521

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1977 0.1999 1.5064 1.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6936 -80.8883 -87.0057 -1.3300 -6.3324 -3.7541

JOB |

Energies

Energy Value Units
SCF Done: -474.569398225 Eh
Zero-point correction 0.182766 Eh
Thermal correction to Energy 0.202402 Eh
Thermal correction to Enthalpy 0.203679 Eh
Thermal correction to Gibbs Free Energy 0.120395 Eh
Sum of electronic and zero-point Energies -474.386632 Eh
Sum of electronic and thermal Energies -474.366996 Eh
Sum of electronic and thermal Enthalpies -474.365719 Eh
Sum of electronic and thermal Free Energies -474.449003 Eh

Spin

S^2

S**2 before annihilation = 0.7521

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1977 0.1999 1.5064 1.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6936 -80.8883 -87.0057 -1.3300 -6.3324 -3.7541

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