GENERAL INFO

Title: Permethrin_cis_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452803
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: -1958.71158979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1087 3.8557 3.8327 5.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1417 -163.8422 -166.0910 2.9225 -7.1441 3.5206

JOB |

Energies

Energy Value Units
SCF Done: -1958.71158979 Eh
Zero-point correction 0.360075 Eh
Thermal correction to Energy 0.384542 Eh
Thermal correction to Enthalpy 0.385486 Eh
Thermal correction to Gibbs Free Energy 0.303007 Eh
Sum of electronic and zero-point Energies -1958.351514 Eh
Sum of electronic and thermal Energies -1958.327048 Eh
Sum of electronic and thermal Enthalpies -1958.326104 Eh
Sum of electronic and thermal Free Energies -1958.408583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1087 3.8557 3.8327 5.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1417 -163.8422 -166.0910 2.9225 -7.1441 3.5206

JOB |

Energies

Energy Value Units
SCF Done: -1958.71158979 Eh

Energy Value Units
HF -1958.7115898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1087 3.8557 3.8327 5.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1417 -163.8422 -166.0910 2.9225 -7.1441 3.5206

JOB |

Energies

Energy Value Units
SCF Done: -1958.71158979 Eh

Energy Value Units
HF -1958.7115898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1087 3.8557 3.8327 5.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1417 -163.8422 -166.0910 2.9225 -7.1441 3.5206

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1958.79428063 Eh

Energy Value Units
HF -1958.7942806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1116 3.7180 3.8196 5.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2088 -163.2382 -165.7481 2.4495 -6.8295 3.7292

Report data Creative Commons License
This HTML file Creative Commons License