GENERAL INFO

Title: Cypermethrin_zeta_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452541
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: -2050.96054674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0318 -2.7147 -0.2814 4.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0306 -210.2578 -167.4305 15.2129 28.4955 -13.9555

JOB |

Energies

Energy Value Units
SCF Done: -2050.96054674 Eh
Zero-point correction 0.358125 Eh
Thermal correction to Energy 0.384599 Eh
Thermal correction to Enthalpy 0.385543 Eh
Thermal correction to Gibbs Free Energy 0.297879 Eh
Sum of electronic and zero-point Energies -2050.602422 Eh
Sum of electronic and thermal Energies -2050.575948 Eh
Sum of electronic and thermal Enthalpies -2050.575004 Eh
Sum of electronic and thermal Free Energies -2050.662668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0318 -2.7147 -0.2814 4.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0306 -210.2578 -167.4305 15.2129 28.4955 -13.9555

JOB |

Energies

Energy Value Units
SCF Done: -2050.96054674 Eh

Energy Value Units
HF -2050.9605467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0318 -2.7147 -0.2814 4.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0306 -210.2578 -167.4305 15.2129 28.4955 -13.9555

JOB |

Energies

Energy Value Units
SCF Done: -2050.96054674 Eh

Energy Value Units
HF -2050.9605467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0318 -2.7147 -0.2814 4.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0306 -210.2578 -167.4305 15.2129 28.4955 -13.9555

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.04911654 Eh

Energy Value Units
HF -2051.0491165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9857 -2.8811 -0.3647 4.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8209 -209.4510 -167.3283 15.7242 28.0651 -13.8177

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