GENERAL INFO

Title: Permethrin_cis_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452801
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

JOB |

Energies

Energy Value Units
SCF Done: -1958.71106984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1992 4.5191 -2.0239 4.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7697 -160.5670 -164.7589 -2.1476 -11.6011 -0.8055

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Energies

Energy Value Units
SCF Done: -1958.71106984 Eh
Zero-point correction 0.359882 Eh
Thermal correction to Energy 0.384490 Eh
Thermal correction to Enthalpy 0.385434 Eh
Thermal correction to Gibbs Free Energy 0.300921 Eh
Sum of electronic and zero-point Energies -1958.351188 Eh
Sum of electronic and thermal Energies -1958.326580 Eh
Sum of electronic and thermal Enthalpies -1958.325636 Eh
Sum of electronic and thermal Free Energies -1958.410149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1992 4.5191 -2.0239 4.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7697 -160.5670 -164.7589 -2.1476 -11.6011 -0.8055

JOB |

Energies

Energy Value Units
SCF Done: -1958.71106984 Eh

Energy Value Units
HF -1958.7110698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1992 4.5191 -2.0239 4.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7697 -160.5670 -164.7589 -2.1476 -11.6011 -0.8055

JOB |

Energies

Energy Value Units
SCF Done: -1958.71106984 Eh

Energy Value Units
HF -1958.7110698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1992 4.5191 -2.0239 4.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7697 -160.5670 -164.7589 -2.1476 -11.6011 -0.8055

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1958.79379713 Eh

Energy Value Units
HF -1958.7937971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2445 4.3992 -2.1225 4.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4664 -160.0777 -164.4714 -1.6954 -11.0198 -0.9757

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