GENERAL INFO

Title: /KOtBu_CH_abs_pathway K4Ot-Bu3OCMe2CH2_Me-CHabs_ts_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486204
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: C16H35O4K4
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: -3331.43128953 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0666 -0.5198 1.3923 1.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0429 -184.5866 -183.4338 -1.6448 4.3792 4.4326

JOB |

Energies

Energy Value Units
SCF Done: -3331.43128953 Eh
Zero-point correction 0.477995 Eh
Thermal correction to Energy 0.540636 Eh
Thermal correction to Enthalpy 0.541913 Eh
Thermal correction to Gibbs Free Energy 0.359200 Eh
Sum of electronic and zero-point Energies -3330.953294 Eh
Sum of electronic and thermal Energies -3330.890653 Eh
Sum of electronic and thermal Enthalpies -3330.889377 Eh
Sum of electronic and thermal Free Energies -3331.072090 Eh

Spin

S^2

S**2 before annihilation = 0.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0666 -0.5198 1.3923 1.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0429 -184.5866 -183.4338 -1.6448 4.3792 4.4326

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