GENERAL INFO

Title: Flumethrin_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452694
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -2381.37038771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4197 4.1224 -4.5601 6.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2184 -220.6313 -234.9134 5.1144 10.0027 -18.5421

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Energies

Energy Value Units
SCF Done: -2381.37038771 Eh
Zero-point correction 0.430370 Eh
Thermal correction to Energy 0.462418 Eh
Thermal correction to Enthalpy 0.463363 Eh
Thermal correction to Gibbs Free Energy 0.362031 Eh
Sum of electronic and zero-point Energies -2380.940017 Eh
Sum of electronic and thermal Energies -2380.907969 Eh
Sum of electronic and thermal Enthalpies -2380.907025 Eh
Sum of electronic and thermal Free Energies -2381.008356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4197 4.1224 -4.5601 6.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2184 -220.6313 -234.9134 5.1144 10.0027 -18.5421

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Energies

Energy Value Units
SCF Done: -2381.37038771 Eh

Energy Value Units
HF -2381.3703877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4197 4.1224 -4.5601 6.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2184 -220.6313 -234.9134 5.1144 10.0027 -18.5421

JOB |

Energies

Energy Value Units
SCF Done: -2381.37038771 Eh

Energy Value Units
HF -2381.3703877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4197 4.1224 -4.5601 6.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2184 -220.6313 -234.9134 5.1144 10.0027 -18.5421

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2381.48086089 Eh

Energy Value Units
HF -2381.4808609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4500 3.9148 -4.4617 6.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7567 -219.0179 -234.4101 5.9624 10.2517 -18.2304

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