GENERAL INFO

Title: /benzyne_attack_iodobenzene benzyne_attack_iodobenzene_ts_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486141
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: C12H9I
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -473.787578019 Eh

Spin

S^2

S**2 before annihilation = 1.0312

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3904 -0.7515 1.8778 2.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8835 -98.7437 -75.0387 -3.5612 -5.8727 1.6952

JOB |

Energies

Energy Value Units
SCF Done: -473.787578019 Eh
Zero-point correction 0.165322 Eh
Thermal correction to Energy 0.184813 Eh
Thermal correction to Enthalpy 0.186089 Eh
Thermal correction to Gibbs Free Energy 0.105415 Eh
Sum of electronic and zero-point Energies -473.622256 Eh
Sum of electronic and thermal Energies -473.602765 Eh
Sum of electronic and thermal Enthalpies -473.601489 Eh
Sum of electronic and thermal Free Energies -473.682163 Eh

Spin

S^2

S**2 before annihilation = 1.0312

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3904 -0.7515 1.8778 2.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8835 -98.7437 -75.0387 -3.5612 -5.8727 1.6952

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