GENERAL INFO

Title: Cypermethrin_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452496
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: -2050.95929829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0177 0.0966 -5.3030 5.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0924 -189.6204 -175.0070 18.4299 3.3895 -11.2790

JOB |

Energies

Energy Value Units
SCF Done: -2050.95929829 Eh
Zero-point correction 0.357864 Eh
Thermal correction to Energy 0.384199 Eh
Thermal correction to Enthalpy 0.385143 Eh
Thermal correction to Gibbs Free Energy 0.298347 Eh
Sum of electronic and zero-point Energies -2050.601434 Eh
Sum of electronic and thermal Energies -2050.575099 Eh
Sum of electronic and thermal Enthalpies -2050.574155 Eh
Sum of electronic and thermal Free Energies -2050.660951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0177 0.0966 -5.3030 5.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0924 -189.6204 -175.0070 18.4299 3.3895 -11.2790

JOB |

Energies

Energy Value Units
SCF Done: -2050.95929829 Eh

Energy Value Units
HF -2050.9592983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0177 0.0966 -5.3030 5.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0924 -189.6204 -175.0070 18.4299 3.3895 -11.2790

JOB |

Energies

Energy Value Units
SCF Done: -2050.95929829 Eh

Energy Value Units
HF -2050.9592983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0177 0.0966 -5.3030 5.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0924 -189.6204 -175.0070 18.4299 3.3895 -11.2790

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.04810518 Eh

Energy Value Units
HF -2051.0481052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0289 -0.0489 -5.3755 5.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0624 -188.9458 -174.4705 18.9647 3.9075 -11.3864

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