GENERAL INFO

Title: /KOtBu_CH_abs_pathway/9-ant anthracene_Me_CHabsTS_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486163
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: -579.221821037 Eh

Spin

S^2

S**2 before annihilation = 0.7675

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0291 -0.0045 -0.0002 0.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1455 -76.9838 -97.2641 0.6263 0.4691 0.2980

JOB |

Energies

Energy Value Units
SCF Done: -579.221821037 Eh
Zero-point correction 0.223354 Eh
Thermal correction to Energy 0.245848 Eh
Thermal correction to Enthalpy 0.247124 Eh
Thermal correction to Gibbs Free Energy 0.163152 Eh
Sum of electronic and zero-point Energies -578.998467 Eh
Sum of electronic and thermal Energies -578.975973 Eh
Sum of electronic and thermal Enthalpies -578.974697 Eh
Sum of electronic and thermal Free Energies -579.058669 Eh

Spin

S^2

S**2 before annihilation = 0.7675

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0291 -0.0045 -0.0002 0.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1455 -76.9838 -97.2641 0.6263 0.4691 0.2980

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