GENERAL INFO

Title: Flumethrin_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452698
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: -2381.35578070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7430 4.0617 -6.9820 8.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1749 -232.4285 -225.3749 3.5055 11.8763 -25.9322

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Energies

Energy Value Units
SCF Done: -2381.35578070 Eh
Zero-point correction 0.429831 Eh
Thermal correction to Energy 0.461860 Eh
Thermal correction to Enthalpy 0.462804 Eh
Thermal correction to Gibbs Free Energy 0.363292 Eh
Sum of electronic and zero-point Energies -2380.925950 Eh
Sum of electronic and thermal Energies -2380.893921 Eh
Sum of electronic and thermal Enthalpies -2380.892977 Eh
Sum of electronic and thermal Free Energies -2380.992489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7430 4.0617 -6.9820 8.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1749 -232.4285 -225.3749 3.5055 11.8763 -25.9322

JOB |

Energies

Energy Value Units
SCF Done: -2381.35578070 Eh

Energy Value Units
HF -2381.3557807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7430 4.0617 -6.9820 8.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1749 -232.4285 -225.3749 3.5055 11.8763 -25.9322

JOB |

Energies

Energy Value Units
SCF Done: -2381.35578070 Eh

Energy Value Units
HF -2381.3557807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7430 4.0617 -6.9820 8.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1749 -232.4285 -225.3749 3.5055 11.8763 -25.9322

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2381.46560631 Eh

Energy Value Units
HF -2381.4656063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7201 3.8061 -7.0649 8.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1955 -230.7259 -225.1025 4.6254 12.3742 -25.3807

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