GENERAL INFO

Title: Permethrin_cis_CONF67_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452809
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1958.69824700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8581 -0.3708 2.7433 3.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5099 -147.8409 -162.4934 -11.1921 -13.5353 3.5265

JOB |

Energies

Energy Value Units
SCF Done: -1958.69824700 Eh
Zero-point correction 0.359870 Eh
Thermal correction to Energy 0.384420 Eh
Thermal correction to Enthalpy 0.385364 Eh
Thermal correction to Gibbs Free Energy 0.301813 Eh
Sum of electronic and zero-point Energies -1958.338377 Eh
Sum of electronic and thermal Energies -1958.313827 Eh
Sum of electronic and thermal Enthalpies -1958.312883 Eh
Sum of electronic and thermal Free Energies -1958.396434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8581 -0.3708 2.7433 3.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5099 -147.8409 -162.4934 -11.1921 -13.5353 3.5265

JOB |

Energies

Energy Value Units
SCF Done: -1958.69824700 Eh

Energy Value Units
HF -1958.698247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8581 -0.3708 2.7433 3.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5099 -147.8409 -162.4934 -11.1921 -13.5353 3.5265

JOB |

Energies

Energy Value Units
SCF Done: -1958.69824700 Eh

Energy Value Units
HF -1958.698247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8581 -0.3708 2.7433 3.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5099 -147.8409 -162.4934 -11.1921 -13.5353 3.5265

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1958.78061774 Eh

Energy Value Units
HF -1958.7806177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9006 -0.3883 2.8811 3.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2550 -148.0609 -162.1516 -10.8339 -13.1034 3.2134

Report data Creative Commons License
This HTML file Creative Commons License