GENERAL INFO

Title: /benzyne_attack_benzene/p-benzyne_benzene_ts p-benzyne_benzene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486137
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: C12H10
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: -463.023455438 Eh

Spin

S^2

S**2 before annihilation = 1.0231

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7819 0.6272 0.0066 1.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4446 -64.0067 -70.3002 -5.7365 -0.0145 -0.0774

JOB |

Energies

Energy Value Units
SCF Done: -463.023455438 Eh
Zero-point correction 0.175941 Eh
Thermal correction to Energy 0.193127 Eh
Thermal correction to Enthalpy 0.194404 Eh
Thermal correction to Gibbs Free Energy 0.120730 Eh
Sum of electronic and zero-point Energies -462.847515 Eh
Sum of electronic and thermal Energies -462.830328 Eh
Sum of electronic and thermal Enthalpies -462.829051 Eh
Sum of electronic and thermal Free Energies -462.902726 Eh

Spin

S^2

S**2 before annihilation = 1.0231

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7819 0.6272 0.0066 1.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4446 -64.0067 -70.3002 -5.7365 -0.0145 -0.0774

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