GENERAL INFO

Title: Permethrin_cis_CONF148_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452800
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: -1958.71085503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1494 4.4714 -1.8492 4.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9356 -155.2976 -169.0988 20.3546 5.8238 -0.2929

JOB |

Energies

Energy Value Units
SCF Done: -1958.71085503 Eh
Zero-point correction 0.359587 Eh
Thermal correction to Energy 0.384237 Eh
Thermal correction to Enthalpy 0.385181 Eh
Thermal correction to Gibbs Free Energy 0.302325 Eh
Sum of electronic and zero-point Energies -1958.351268 Eh
Sum of electronic and thermal Energies -1958.326618 Eh
Sum of electronic and thermal Enthalpies -1958.325674 Eh
Sum of electronic and thermal Free Energies -1958.408530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1494 4.4714 -1.8492 4.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9356 -155.2976 -169.0988 20.3546 5.8238 -0.2929

JOB |

Energies

Energy Value Units
SCF Done: -1958.71085503 Eh

Energy Value Units
HF -1958.710855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1494 4.4714 -1.8492 4.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9356 -155.2976 -169.0988 20.3546 5.8238 -0.2929

JOB |

Energies

Energy Value Units
SCF Done: -1958.71085503 Eh

Energy Value Units
HF -1958.710855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1494 4.4714 -1.8492 4.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9356 -155.2976 -169.0988 20.3546 5.8238 -0.2929

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1958.79340923 Eh

Energy Value Units
HF -1958.7934092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2635 4.4782 -1.6994 4.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1417 -155.6878 -168.5892 20.0239 5.7835 -0.4696

Report data Creative Commons License
This HTML file Creative Commons License