GENERAL INFO

Title: Cypermethrin_theta_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452525
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: -2050.96054677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0300 -2.7131 -0.2804 4.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0222 -210.2519 -167.4376 15.2122 28.4925 -13.9560

JOB |

Energies

Energy Value Units
SCF Done: -2050.96054677 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 0.297868 Eh
Sum of electronic and zero-point Energies -2050.602424 Eh
Sum of electronic and thermal Energies -2050.575950 Eh
Sum of electronic and thermal Enthalpies -2050.575005 Eh
Sum of electronic and thermal Free Energies -2050.662679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0300 -2.7131 -0.2804 4.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0222 -210.2519 -167.4376 15.2122 28.4925 -13.9560

JOB |

Energies

Energy Value Units
SCF Done: -2050.96054677 Eh

Energy Value Units
HF -2050.9605468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0300 -2.7131 -0.2804 4.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0222 -210.2519 -167.4376 15.2122 28.4925 -13.9560

JOB |

Energies

Energy Value Units
SCF Done: -2050.96054677 Eh

Energy Value Units
HF -2050.9605468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0300 -2.7131 -0.2804 4.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0222 -210.2519 -167.4376 15.2122 28.4925 -13.9560

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.04911687 Eh

Energy Value Units
HF -2051.0491169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9840 -2.8796 -0.3638 4.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8132 -209.4446 -167.3352 15.7234 28.0623 -13.8181

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