GENERAL INFO

Title: /KOtBu_CH_abs_pathway/Ph Ph_rad_CHabs_KOtBu4_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486167
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: C22H41O4K4
Calculation type: Geometry optimization TS
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: -3563.63643680 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1834 0.6898 -0.2455 0.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2697 -220.3019 -215.7765 -4.0078 -0.9438 1.7018

JOB |

Energies

Energy Value Units
SCF Done: -3563.63643680 Eh
Zero-point correction 0.582463 Eh
Thermal correction to Energy 0.654588 Eh
Thermal correction to Enthalpy 0.655865 Eh
Thermal correction to Gibbs Free Energy 0.444657 Eh
Sum of electronic and zero-point Energies -3563.053974 Eh
Sum of electronic and thermal Energies -3562.981849 Eh
Sum of electronic and thermal Enthalpies -3562.980572 Eh
Sum of electronic and thermal Free Energies -3563.191780 Eh

Spin

S^2

S**2 before annihilation = 0.7622

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1834 0.6898 -0.2455 0.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2697 -220.3019 -215.7765 -4.0078 -0.9438 1.7018

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