GENERAL INFO

Title: /Me_rad_reactions/benzene_attack benzene_attack_ts_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486211
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: C7H9
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 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: -272.006407159 Eh

Spin

S^2

S**2 before annihilation = 0.7792

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4820 0.0000 0.0350 0.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3236 -39.5376 -48.5764 -0.4109 2.4651 0.0240

JOB |

Energies

Energy Value Units
SCF Done: -272.006407159 Eh
Zero-point correction 0.134282 Eh
Thermal correction to Energy 0.146205 Eh
Thermal correction to Enthalpy 0.147482 Eh
Thermal correction to Gibbs Free Energy 0.088491 Eh
Sum of electronic and zero-point Energies -271.872126 Eh
Sum of electronic and thermal Energies -271.860202 Eh
Sum of electronic and thermal Enthalpies -271.858925 Eh
Sum of electronic and thermal Free Energies -271.917916 Eh

Spin

S^2

S**2 before annihilation = 0.7792

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4820 0.0000 0.0350 0.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3235 -39.5376 -48.5764 -0.4109 2.4651 0.0240

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