GENERAL INFO

Title: /K3OtBu3KOCCH22_radical/K3OtBu3KOCCH22_attack_benzene K3OtBu3KOCCH22_radical_addn_benzene_product_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501260
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C21H37O4K4
Calculation type: Geometry optimization Minimum
Method(s): m062x
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: -3523.17963861 Eh

Spin

S^2

S**2 before annihilation = 0.7813

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2019 -1.1738 1.6522 2.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0917 -215.4163 -213.9830 -4.8931 6.9696 1.6488

JOB |

Energies

Energy Value Units
SCF Done: -3523.17963861 Eh
Zero-point correction 0.540141 Eh
Thermal correction to Energy 0.607607 Eh
Thermal correction to Enthalpy 0.608884 Eh
Thermal correction to Gibbs Free Energy 0.412573 Eh
Sum of electronic and zero-point Energies -3522.639497 Eh
Sum of electronic and thermal Energies -3522.572031 Eh
Sum of electronic and thermal Enthalpies -3522.570755 Eh
Sum of electronic and thermal Free Energies -3522.767066 Eh

Spin

S^2

S**2 before annihilation = 0.7813

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2019 -1.1738 1.6522 2.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0917 -215.4163 -213.9830 -4.8931 6.9696 1.6488

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