GENERAL INFO

Title: Cypermethrin_theta_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452524
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: -2050.96054662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0281 -2.7123 -0.2821 4.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0153 -210.2455 -167.4378 15.2024 28.4931 -13.9602

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Energies

Energy Value Units
SCF Done: -2050.96054662 Eh
Zero-point correction 0.358123 Eh
Thermal correction to Energy 0.384597 Eh
Thermal correction to Enthalpy 0.385541 Eh
Thermal correction to Gibbs Free Energy 0.297862 Eh
Sum of electronic and zero-point Energies -2050.602424 Eh
Sum of electronic and thermal Energies -2050.575949 Eh
Sum of electronic and thermal Enthalpies -2050.575005 Eh
Sum of electronic and thermal Free Energies -2050.662685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0281 -2.7123 -0.2821 4.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0153 -210.2455 -167.4378 15.2024 28.4931 -13.9602

JOB |

Energies

Energy Value Units
SCF Done: -2050.96054662 Eh

Energy Value Units
HF -2050.9605466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0281 -2.7123 -0.2821 4.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0153 -210.2455 -167.4378 15.2024 28.4931 -13.9602

JOB |

Energies

Energy Value Units
SCF Done: -2050.96054662 Eh

Energy Value Units
HF -2050.9605466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0281 -2.7123 -0.2821 4.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0153 -210.2455 -167.4378 15.2024 28.4931 -13.9602

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.04911708 Eh

Energy Value Units
HF -2051.0491171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9820 -2.8787 -0.3656 4.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8058 -209.4385 -167.3355 15.7137 28.0628 -13.8224

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