GENERAL INFO

Title: /KOtBu_CH_abs_pathway KOtBu4_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486196
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): RM062X
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -3332.13352403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0030 0.0081 0.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5285 -184.6121 -184.5930 -0.0085 -0.0173 -0.0464

JOB |

Energies

Energy Value Units
SCF Done: -3332.13352403 Eh
Zero-point correction 0.499219 Eh
Thermal correction to Energy 0.561502 Eh
Thermal correction to Enthalpy 0.562778 Eh
Thermal correction to Gibbs Free Energy 0.378633 Eh
Sum of electronic and zero-point Energies -3331.634305 Eh
Sum of electronic and thermal Energies -3331.572022 Eh
Sum of electronic and thermal Enthalpies -3331.570746 Eh
Sum of electronic and thermal Free Energies -3331.754891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0030 0.0081 0.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5284 -184.6121 -184.5930 -0.0085 -0.0173 -0.0464

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