GENERAL INFO

Title: /KOtBu_CH_abs_pathway/Ph Ph_rad_CHabs_KOtBu4_product_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486169
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 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: -3563.67054451 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1163 0.2175 -0.1057 0.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2729 -224.5584 -217.0778 -3.1062 1.5198 4.1915

JOB |

Energies

Energy Value Units
SCF Done: -3563.67054451 Eh
Zero-point correction 0.586443 Eh
Thermal correction to Energy 0.660039 Eh
Thermal correction to Enthalpy 0.661316 Eh
Thermal correction to Gibbs Free Energy 0.447531 Eh
Sum of electronic and zero-point Energies -3563.084101 Eh
Sum of electronic and thermal Energies -3563.010505 Eh
Sum of electronic and thermal Enthalpies -3563.009229 Eh
Sum of electronic and thermal Free Energies -3563.223014 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1163 0.2175 -0.1057 0.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2729 -224.5584 -217.0777 -3.1062 1.5198 4.1914

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