GENERAL INFO

Title: Permethrin_trans_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452817
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: -1958.71370506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4127 4.0918 -2.3622 4.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4907 -161.2888 -166.7930 -2.3359 -6.0740 -3.1550

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Energies

Energy Value Units
SCF Done: -1958.71370506 Eh
Zero-point correction 0.359946 Eh
Thermal correction to Energy 0.384520 Eh
Thermal correction to Enthalpy 0.385465 Eh
Thermal correction to Gibbs Free Energy 0.302191 Eh
Sum of electronic and zero-point Energies -1958.353759 Eh
Sum of electronic and thermal Energies -1958.329185 Eh
Sum of electronic and thermal Enthalpies -1958.328240 Eh
Sum of electronic and thermal Free Energies -1958.411514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4127 4.0918 -2.3622 4.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4907 -161.2888 -166.7930 -2.3359 -6.0740 -3.1550

JOB |

Energies

Energy Value Units
SCF Done: -1958.71370506 Eh

Energy Value Units
HF -1958.7137051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4127 4.0918 -2.3622 4.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4907 -161.2888 -166.7930 -2.3359 -6.0740 -3.1550

JOB |

Energies

Energy Value Units
SCF Done: -1958.71370506 Eh

Energy Value Units
HF -1958.7137051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4127 4.0918 -2.3622 4.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4907 -161.2888 -166.7930 -2.3359 -6.0740 -3.1550

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1958.79640791 Eh

Energy Value Units
HF -1958.7964079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4366 3.9667 -2.4282 4.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3735 -160.8558 -166.3502 -1.7855 -5.5750 -3.3435

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