GENERAL INFO

Title: /Me_rad_reactions/benzene_attack benzene_attack_prod_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486213
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 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: -272.043671239 Eh

Spin

S^2

S**2 before annihilation = 0.7817

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6537 0.0000 0.0360 0.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4681 -40.4681 -47.3682 0.0002 0.3189 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -272.043671239 Eh
Zero-point correction 0.137716 Eh
Thermal correction to Energy 0.149167 Eh
Thermal correction to Enthalpy 0.150444 Eh
Thermal correction to Gibbs Free Energy 0.092616 Eh
Sum of electronic and zero-point Energies -271.905955 Eh
Sum of electronic and thermal Energies -271.894504 Eh
Sum of electronic and thermal Enthalpies -271.893228 Eh
Sum of electronic and thermal Free Energies -271.951055 Eh

Spin

S^2

S**2 before annihilation = 0.7817

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6537 0.0000 0.0360 0.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4681 -40.4681 -47.3682 0.0002 0.3189 -0.0045

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