GENERAL INFO

Title: Permethrin_trans_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452819
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: -1958.71358811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1529 3.6756 3.4675 5.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7143 -161.5567 -165.2280 2.2907 -7.7879 1.5348

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Energies

Energy Value Units
SCF Done: -1958.71358811 Eh
Zero-point correction 0.359956 Eh
Thermal correction to Energy 0.384501 Eh
Thermal correction to Enthalpy 0.385445 Eh
Thermal correction to Gibbs Free Energy 0.302388 Eh
Sum of electronic and zero-point Energies -1958.353632 Eh
Sum of electronic and thermal Energies -1958.329087 Eh
Sum of electronic and thermal Enthalpies -1958.328143 Eh
Sum of electronic and thermal Free Energies -1958.411200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1529 3.6756 3.4675 5.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7143 -161.5567 -165.2280 2.2907 -7.7879 1.5348

JOB |

Energies

Energy Value Units
SCF Done: -1958.71358811 Eh

Energy Value Units
HF -1958.7135881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1529 3.6756 3.4675 5.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7143 -161.5567 -165.2280 2.2907 -7.7879 1.5348

JOB |

Energies

Energy Value Units
SCF Done: -1958.71358811 Eh

Energy Value Units
HF -1958.7135881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1529 3.6756 3.4675 5.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7143 -161.5567 -165.2280 2.2907 -7.7879 1.5348

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1958.79625881 Eh

Energy Value Units
HF -1958.7962588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1210 3.5364 3.4768 4.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3287 -161.1960 -164.8069 1.6903 -7.2870 1.8278

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