GENERAL INFO

Title: Flumethrin_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452700
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: -2381.35714514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4772 2.8904 -4.5646 5.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.2398 -212.2699 -208.5920 6.5394 18.1625 -2.1782

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Energies

Energy Value Units
SCF Done: -2381.35714514 Eh
Zero-point correction 0.430063 Eh
Thermal correction to Energy 0.461926 Eh
Thermal correction to Enthalpy 0.462870 Eh
Thermal correction to Gibbs Free Energy 0.364095 Eh
Sum of electronic and zero-point Energies -2380.927082 Eh
Sum of electronic and thermal Energies -2380.895219 Eh
Sum of electronic and thermal Enthalpies -2380.894275 Eh
Sum of electronic and thermal Free Energies -2380.993050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4772 2.8904 -4.5646 5.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.2398 -212.2699 -208.5920 6.5394 18.1625 -2.1782

JOB |

Energies

Energy Value Units
SCF Done: -2381.35714514 Eh

Energy Value Units
HF -2381.3571451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4772 2.8904 -4.5646 5.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.2398 -212.2699 -208.5920 6.5394 18.1625 -2.1782

JOB |

Energies

Energy Value Units
SCF Done: -2381.35714514 Eh

Energy Value Units
HF -2381.3571451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4772 2.8904 -4.5646 5.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.2398 -212.2699 -208.5920 6.5394 18.1625 -2.1782

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2381.46732840 Eh

Energy Value Units
HF -2381.4673284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5846 2.7976 -4.6609 6.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1418 -210.9828 -208.0027 6.4050 18.3812 -2.1603

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