GENERAL INFO

Title: /Me_rad_reactions/anthracene_attack 2-anthracene_attack_ts_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486219
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: -579.238665363 Eh

Spin

S^2

S**2 before annihilation = 0.7960

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8781 -0.3114 0.1498 0.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7453 -78.8894 -96.6896 3.1994 3.0404 -3.4170

JOB |

Energies

Energy Value Units
SCF Done: -579.238665363 Eh
Zero-point correction 0.228079 Eh
Thermal correction to Energy 0.249897 Eh
Thermal correction to Enthalpy 0.251173 Eh
Thermal correction to Gibbs Free Energy 0.169752 Eh
Sum of electronic and zero-point Energies -579.010587 Eh
Sum of electronic and thermal Energies -578.988769 Eh
Sum of electronic and thermal Enthalpies -578.987492 Eh
Sum of electronic and thermal Free Energies -579.068914 Eh

Spin

S^2

S**2 before annihilation = 0.7960

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8781 -0.3114 0.1498 0.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7453 -78.8894 -96.6896 3.1994 3.0404 -3.4170

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