GENERAL INFO

Title: Cypermethrin_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452494
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H19Cl2NO3
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: -2050.96029895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9749 2.6488 -4.1308 5.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8072 -171.9499 -197.6334 9.2580 6.2554 -8.5550

JOB |

Energies

Energy Value Units
SCF Done: -2050.96029895 Eh
Zero-point correction 0.357722 Eh
Thermal correction to Energy 0.384267 Eh
Thermal correction to Enthalpy 0.385211 Eh
Thermal correction to Gibbs Free Energy 0.296145 Eh
Sum of electronic and zero-point Energies -2050.602577 Eh
Sum of electronic and thermal Energies -2050.576032 Eh
Sum of electronic and thermal Enthalpies -2050.575088 Eh
Sum of electronic and thermal Free Energies -2050.664154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9749 2.6488 -4.1308 5.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8072 -171.9499 -197.6334 9.2580 6.2554 -8.5549

JOB |

Energies

Energy Value Units
SCF Done: -2050.96029895 Eh

Energy Value Units
HF -2050.9602989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9749 2.6488 -4.1308 5.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8072 -171.9499 -197.6334 9.2580 6.2554 -8.5550

JOB |

Energies

Energy Value Units
SCF Done: -2050.96029895 Eh

Energy Value Units
HF -2050.9602989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9749 2.6488 -4.1308 5.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8072 -171.9499 -197.6334 9.2580 6.2554 -8.5550

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.04892668 Eh

Energy Value Units
HF -2051.0489267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9664 2.4992 -4.0514 5.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8705 -171.3121 -197.2466 9.7826 6.3729 -8.4820

Report data Creative Commons License
This HTML file Creative Commons License