GENERAL INFO

Title: /KOtBu_CH_abs_pathway/Ph benzene_Me_CHabs_prod_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486210
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 Minimum
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: -272.012971526 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5240 -0.8989 0.0093 1.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2500 -40.4472 -48.1910 -2.7703 0.0154 -0.0489

JOB |

Energies

Energy Value Units
SCF Done: -272.012971526 Eh
Zero-point correction 0.133517 Eh
Thermal correction to Energy 0.148492 Eh
Thermal correction to Enthalpy 0.149769 Eh
Thermal correction to Gibbs Free Energy 0.075467 Eh
Sum of electronic and zero-point Energies -271.879455 Eh
Sum of electronic and thermal Energies -271.864479 Eh
Sum of electronic and thermal Enthalpies -271.863203 Eh
Sum of electronic and thermal Free Energies -271.937504 Eh

Spin

S^2

S**2 before annihilation = 0.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5240 -0.8989 0.0093 1.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2500 -40.4472 -48.1910 -2.7703 0.0154 -0.0489

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