GENERAL INFO

Title: Metaflumizone_E_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346792
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H16F6N4O2
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

JOB |

Energies

Energy Value Units
SCF Done: -1893.32687844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3079 5.9518 -3.2977 11.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5175 -269.3797 -211.2743 23.0865 -16.5241 26.8549

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Energies

Energy Value Units
SCF Done: -1893.32687844 Eh
Zero-point correction 0.366548 Eh
Thermal correction to Energy 0.397576 Eh
Thermal correction to Enthalpy 0.398521 Eh
Thermal correction to Gibbs Free Energy 0.297608 Eh
Sum of electronic and zero-point Energies -1892.960330 Eh
Sum of electronic and thermal Energies -1892.929302 Eh
Sum of electronic and thermal Enthalpies -1892.928358 Eh
Sum of electronic and thermal Free Energies -1893.029270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3079 5.9518 -3.2977 11.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5175 -269.3797 -211.2742 23.0865 -16.5241 26.8549

JOB |

Energies

Energy Value Units
SCF Done: -1893.32687844 Eh

Energy Value Units
HF -1893.3268784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3079 5.9518 -3.2977 11.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5175 -269.3797 -211.2742 23.0865 -16.5241 26.8549

JOB |

Energies

Energy Value Units
SCF Done: -1893.32687844 Eh

Energy Value Units
HF -1893.3268784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3079 5.9518 -3.2977 11.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5175 -269.3797 -211.2742 23.0865 -16.5241 26.8549

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.45487377 Eh

Energy Value Units
HF -1893.4548738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0395 6.0602 -3.2974 11.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9063 -268.2503 -210.4055 23.1768 -16.6572 26.5657

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