GENERAL INFO

Title: /SET KOtBu4_radical_cation_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486177
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: C16H36O4K4
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: 1 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: -3331.91498384 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2367 -2.7398 3.5601 9.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6106 -148.2224 -158.6569 1.5362 -1.6017 -2.5851

JOB |

Energies

Energy Value Units
SCF Done: -3331.91498384 Eh
Zero-point correction 0.501306 Eh
Thermal correction to Energy 0.563110 Eh
Thermal correction to Enthalpy 0.564386 Eh
Thermal correction to Gibbs Free Energy 0.385133 Eh
Sum of electronic and zero-point Energies -3331.413678 Eh
Sum of electronic and thermal Energies -3331.351874 Eh
Sum of electronic and thermal Enthalpies -3331.350597 Eh
Sum of electronic and thermal Free Energies -3331.529851 Eh

Spin

S^2

S**2 before annihilation = 0.7589

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2367 -2.7398 3.5601 9.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6106 -148.2224 -158.6569 1.5362 -1.6017 -2.5851

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