GENERAL INFO

Title: /KOtBu_CH_abs_pathway/9-ant 9-ant_radical_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486155
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: C14H9
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: -538.741915003 Eh

Spin

S^2

S**2 before annihilation = 0.7749

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4422 0.7520 -0.0038 0.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9225 -68.8630 -88.9461 1.0070 0.0823 -0.0559

JOB |

Energies

Energy Value Units
SCF Done: -538.741915003 Eh
Zero-point correction 0.182322 Eh
Thermal correction to Energy 0.199778 Eh
Thermal correction to Enthalpy 0.201054 Eh
Thermal correction to Gibbs Free Energy 0.129408 Eh
Sum of electronic and zero-point Energies -538.559593 Eh
Sum of electronic and thermal Energies -538.542137 Eh
Sum of electronic and thermal Enthalpies -538.540861 Eh
Sum of electronic and thermal Free Energies -538.612507 Eh

Spin

S^2

S**2 before annihilation = 0.7749

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4422 0.7520 -0.0038 0.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9225 -68.8630 -88.9461 1.0070 0.0823 -0.0559

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