GENERAL INFO

Title: Cyfluthrin_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452433
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H18Cl2FNO3
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: -2150.22428615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1821 4.4329 -3.9911 6.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4992 -180.6299 -198.2817 7.4095 11.6481 -5.9232

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Energies

Energy Value Units
SCF Done: -2150.22428615 Eh
Zero-point correction 0.349289 Eh
Thermal correction to Energy 0.376740 Eh
Thermal correction to Enthalpy 0.377684 Eh
Thermal correction to Gibbs Free Energy 0.287151 Eh
Sum of electronic and zero-point Energies -2149.874997 Eh
Sum of electronic and thermal Energies -2149.847547 Eh
Sum of electronic and thermal Enthalpies -2149.846602 Eh
Sum of electronic and thermal Free Energies -2149.937136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1821 4.4329 -3.9911 6.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4992 -180.6299 -198.2817 7.4095 11.6481 -5.9232

JOB |

Energies

Energy Value Units
SCF Done: -2150.22428615 Eh

Energy Value Units
HF -2150.2242861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1821 4.4329 -3.9911 6.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4992 -180.6299 -198.2817 7.4095 11.6481 -5.9232

JOB |

Energies

Energy Value Units
SCF Done: -2150.22428615 Eh

Energy Value Units
HF -2150.2242861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1821 4.4329 -3.9911 6.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4992 -180.6299 -198.2817 7.4095 11.6481 -5.9232

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.31876274 Eh

Energy Value Units
HF -2150.3187627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2325 4.2376 -3.8660 5.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9341 -179.3086 -197.8117 7.7094 11.6693 -5.9416

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