GENERAL INFO

Title: Flumethrin_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452697
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

JOB |

Energies

Energy Value Units
SCF Done: -2381.35775132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8265 4.0041 -5.0256 6.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1492 -201.7058 -237.2258 4.7190 14.7807 -7.8560

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Energies

Energy Value Units
SCF Done: -2381.35775132 Eh
Zero-point correction 0.430146 Eh
Thermal correction to Energy 0.462164 Eh
Thermal correction to Enthalpy 0.463108 Eh
Thermal correction to Gibbs Free Energy 0.362215 Eh
Sum of electronic and zero-point Energies -2380.927605 Eh
Sum of electronic and thermal Energies -2380.895587 Eh
Sum of electronic and thermal Enthalpies -2380.894643 Eh
Sum of electronic and thermal Free Energies -2380.995536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8265 4.0041 -5.0256 6.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1492 -201.7058 -237.2258 4.7190 14.7807 -7.8560

JOB |

Energies

Energy Value Units
SCF Done: -2381.35775132 Eh

Energy Value Units
HF -2381.3577513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8265 4.0041 -5.0256 6.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1492 -201.7058 -237.2258 4.7190 14.7807 -7.8560

JOB |

Energies

Energy Value Units
SCF Done: -2381.35775132 Eh

Energy Value Units
HF -2381.3577513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8265 4.0041 -5.0256 6.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1492 -201.7058 -237.2258 4.7190 14.7807 -7.8560

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2381.46762421 Eh

Energy Value Units
HF -2381.4676242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8831 3.9173 -4.8450 6.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9359 -200.6798 -236.5224 4.8171 14.8385 -7.7769

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