GENERAL INFO

Title: /phenyl_attack_benzene phenyl_attack_benzene_product_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486195
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: C12H11
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: -463.752732729 Eh

Spin

S^2

S**2 before annihilation = 0.7823

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0522 0.1449 -0.2576 0.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6088 -69.3475 -64.8203 0.9487 -0.8251 -2.2904

JOB |

Energies

Energy Value Units
SCF Done: -463.752732729 Eh
Zero-point correction 0.191210 Eh
Thermal correction to Energy 0.208370 Eh
Thermal correction to Enthalpy 0.209646 Eh
Thermal correction to Gibbs Free Energy 0.136607 Eh
Sum of electronic and zero-point Energies -463.561522 Eh
Sum of electronic and thermal Energies -463.544363 Eh
Sum of electronic and thermal Enthalpies -463.543086 Eh
Sum of electronic and thermal Free Energies -463.616126 Eh

Spin

S^2

S**2 before annihilation = 0.7823

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0522 0.1449 -0.2576 0.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6088 -69.3475 -64.8203 0.9487 -0.8251 -2.2904

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