GENERAL INFO

Title: Flumethrin_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452699
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: -2381.35796260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4977 4.3213 -5.2257 6.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6327 -220.0798 -234.9055 12.1485 8.3136 -17.6091

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Energies

Energy Value Units
SCF Done: -2381.35796260 Eh
Zero-point correction 0.430187 Eh
Thermal correction to Energy 0.462171 Eh
Thermal correction to Enthalpy 0.463115 Eh
Thermal correction to Gibbs Free Energy 0.363211 Eh
Sum of electronic and zero-point Energies -2380.927776 Eh
Sum of electronic and thermal Energies -2380.895791 Eh
Sum of electronic and thermal Enthalpies -2380.894847 Eh
Sum of electronic and thermal Free Energies -2380.994751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4977 4.3213 -5.2257 6.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6327 -220.0798 -234.9055 12.1485 8.3136 -17.6091

JOB |

Energies

Energy Value Units
SCF Done: -2381.35796260 Eh

Energy Value Units
HF -2381.3579626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4977 4.3213 -5.2257 6.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6326 -220.0798 -234.9055 12.1485 8.3136 -17.6091

JOB |

Energies

Energy Value Units
SCF Done: -2381.35796260 Eh

Energy Value Units
HF -2381.3579626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4977 4.3213 -5.2257 6.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6326 -220.0798 -234.9055 12.1485 8.3136 -17.6091

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2381.46808135 Eh

Energy Value Units
HF -2381.4680814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5921 4.1583 -5.0957 6.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3968 -218.4414 -234.4778 12.3406 8.6334 -17.3245

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