GENERAL INFO

Title: /KOtBu_CH_abs_pathway K4Ot-Bu3OCMe2CH2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486198
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 Minimum
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: -3331.46442957 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3331 -0.4197 0.0699 0.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4727 -185.9694 -182.9819 -2.1864 0.1574 0.1272

JOB |

Energies

Energy Value Units
SCF Done: -3331.46442957 Eh
Zero-point correction 0.484650 Eh
Thermal correction to Energy 0.547316 Eh
Thermal correction to Enthalpy 0.548593 Eh
Thermal correction to Gibbs Free Energy 0.363993 Eh
Sum of electronic and zero-point Energies -3330.979779 Eh
Sum of electronic and thermal Energies -3330.917113 Eh
Sum of electronic and thermal Enthalpies -3330.915837 Eh
Sum of electronic and thermal Free Energies -3331.100436 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3331 -0.4197 0.0699 0.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4727 -185.9694 -182.9819 -2.1864 0.1574 0.1272

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