GENERAL INFO

Title: /K3OtBu3KOCCH22_radical/K3OtBu3KOCCH22_attack_benzene K3OtBu3KOCCH22_radical_addn_benzene_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501258
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C21H37O4K4
Calculation type: Geometry optimization TS
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: -3523.15259535 Eh

Spin

S^2

S**2 before annihilation = 0.7815

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1219 -1.1939 1.5328 2.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9902 -220.4886 -208.6771 -2.4021 5.8852 2.0307

JOB |

Energies

Energy Value Units
SCF Done: -3523.15259535 Eh
Zero-point correction 0.538104 Eh
Thermal correction to Energy 0.605470 Eh
Thermal correction to Enthalpy 0.606747 Eh
Thermal correction to Gibbs Free Energy 0.410865 Eh
Sum of electronic and zero-point Energies -3522.614491 Eh
Sum of electronic and thermal Energies -3522.547125 Eh
Sum of electronic and thermal Enthalpies -3522.545848 Eh
Sum of electronic and thermal Free Energies -3522.741731 Eh

Spin

S^2

S**2 before annihilation = 0.7815

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1219 -1.1939 1.5328 2.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9902 -220.4886 -208.6771 -2.4022 5.8852 2.0307

Report data Creative Commons License
This HTML file Creative Commons License