GENERAL INFO

Title: /Me_rad_reactions/anthracene_attack 1-anthracene_attack_ts_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486215
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: C15H13
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: -579.240993044 Eh

Spin

S^2

S**2 before annihilation = 0.7983

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5059 0.2780 0.1005 0.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9337 -78.6501 -96.8450 -2.3003 2.3129 -4.0959

JOB |

Energies

Energy Value Units
SCF Done: -579.240993044 Eh
Zero-point correction 0.227975 Eh
Thermal correction to Energy 0.249829 Eh
Thermal correction to Enthalpy 0.251105 Eh
Thermal correction to Gibbs Free Energy 0.169724 Eh
Sum of electronic and zero-point Energies -579.013018 Eh
Sum of electronic and thermal Energies -578.991164 Eh
Sum of electronic and thermal Enthalpies -578.989888 Eh
Sum of electronic and thermal Free Energies -579.071269 Eh

Spin

S^2

S**2 before annihilation = 0.7983

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5059 0.2780 0.1005 0.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9338 -78.6501 -96.8450 -2.3003 2.3129 -4.0959

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