GENERAL INFO

Title: /KOtBu_CH_abs_pathway/Ph benzene_Me_CHabsTS_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486173
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: C7H9
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: -271.993086425 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0818 -0.1363 -0.0059 0.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1245 -39.4581 -47.9658 -0.6709 -0.7505 0.6395

JOB |

Energies

Energy Value Units
SCF Done: -271.993086425 Eh
Zero-point correction 0.128975 Eh
Thermal correction to Energy 0.141846 Eh
Thermal correction to Enthalpy 0.143123 Eh
Thermal correction to Gibbs Free Energy 0.078887 Eh
Sum of electronic and zero-point Energies -271.864112 Eh
Sum of electronic and thermal Energies -271.851240 Eh
Sum of electronic and thermal Enthalpies -271.849964 Eh
Sum of electronic and thermal Free Energies -271.914200 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0818 -0.1363 -0.0059 0.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1245 -39.4581 -47.9658 -0.6709 -0.7505 0.6395

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