GENERAL INFO

Title: Cyfluthrin_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452436
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H18Cl2FNO3
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - 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

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Energies

Energy Value Units
SCF Done: -2150.22440939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9501 -1.2811 0.4564 4.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3471 -225.8977 -171.2279 1.7881 22.7333 -16.6542

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Energies

Energy Value Units
SCF Done: -2150.22440939 Eh
Zero-point correction 0.349849 Eh
Thermal correction to Energy 0.377214 Eh
Thermal correction to Enthalpy 0.378158 Eh
Thermal correction to Gibbs Free Energy 0.288578 Eh
Sum of electronic and zero-point Energies -2149.874560 Eh
Sum of electronic and thermal Energies -2149.847195 Eh
Sum of electronic and thermal Enthalpies -2149.846251 Eh
Sum of electronic and thermal Free Energies -2149.935831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9501 -1.2811 0.4564 4.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3471 -225.8977 -171.2279 1.7881 22.7333 -16.6542

JOB |

Energies

Energy Value Units
SCF Done: -2150.22440939 Eh

Energy Value Units
HF -2150.2244094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9501 -1.2811 0.4564 4.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3471 -225.8977 -171.2279 1.7881 22.7333 -16.6542

JOB |

Energies

Energy Value Units
SCF Done: -2150.22440939 Eh

Energy Value Units
HF -2150.2244094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9501 -1.2811 0.4564 4.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3471 -225.8977 -171.2279 1.7881 22.7334 -16.6542

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.31890485 Eh

Energy Value Units
HF -2150.3189048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8098 -1.5567 0.3710 4.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5711 -224.9760 -171.0453 2.8063 22.4144 -16.4154

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