GENERAL INFO

Title: Permethrin_trans_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452816
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C21H20Cl2O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1958.71370512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4100 4.0919 -2.3644 4.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4975 -161.2896 -166.7929 -2.3352 -6.0695 -3.1517

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Energies

Energy Value Units
SCF Done: -1958.71370512 Eh
Zero-point correction 0.359950 Eh
Thermal correction to Energy 0.384523 Eh
Thermal correction to Enthalpy 0.385468 Eh
Thermal correction to Gibbs Free Energy 0.302212 Eh
Sum of electronic and zero-point Energies -1958.353755 Eh
Sum of electronic and thermal Energies -1958.329182 Eh
Sum of electronic and thermal Enthalpies -1958.328238 Eh
Sum of electronic and thermal Free Energies -1958.411493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4100 4.0919 -2.3644 4.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4975 -161.2896 -166.7929 -2.3352 -6.0695 -3.1517

JOB |

Energies

Energy Value Units
SCF Done: -1958.71370512 Eh

Energy Value Units
HF -1958.7137051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4100 4.0919 -2.3644 4.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4975 -161.2896 -166.7929 -2.3352 -6.0695 -3.1517

JOB |

Energies

Energy Value Units
SCF Done: -1958.71370512 Eh

Energy Value Units
HF -1958.7137051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4100 4.0919 -2.3644 4.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4975 -161.2896 -166.7929 -2.3352 -6.0695 -3.1517

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1958.79640809 Eh

Energy Value Units
HF -1958.7964081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4339 3.9668 -2.4302 4.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3805 -160.8562 -166.3503 -1.7846 -5.5709 -3.3405

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