GENERAL INFO

Title: Flumethrin_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452696
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C28H22Cl2FNO3
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

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Energies

Energy Value Units
SCF Done: -2381.35588892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1855 2.0828 -5.7240 6.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1938 -236.5873 -212.7875 18.2525 17.5235 -2.8180

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Energies

Energy Value Units
SCF Done: -2381.35588892 Eh
Zero-point correction 0.430142 Eh
Thermal correction to Energy 0.462087 Eh
Thermal correction to Enthalpy 0.463031 Eh
Thermal correction to Gibbs Free Energy 0.362873 Eh
Sum of electronic and zero-point Energies -2380.925747 Eh
Sum of electronic and thermal Energies -2380.893802 Eh
Sum of electronic and thermal Enthalpies -2380.892858 Eh
Sum of electronic and thermal Free Energies -2380.993016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1855 2.0828 -5.7240 6.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1938 -236.5873 -212.7875 18.2525 17.5235 -2.8180

JOB |

Energies

Energy Value Units
SCF Done: -2381.35588892 Eh

Energy Value Units
HF -2381.3558889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1855 2.0828 -5.7240 6.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1938 -236.5873 -212.7875 18.2525 17.5235 -2.8180

JOB |

Energies

Energy Value Units
SCF Done: -2381.35588892 Eh

Energy Value Units
HF -2381.3558889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1855 2.0828 -5.7240 6.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1938 -236.5873 -212.7875 18.2525 17.5235 -2.8180

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2381.46591204 Eh

Energy Value Units
HF -2381.465912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1978 1.8483 -5.7593 6.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8990 -235.0189 -212.1695 19.3164 17.6639 -3.1211

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