GENERAL INFO

Title: Metaflumizone_E_CONF60_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346788
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1893.31698614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5532 6.6929 -3.5127 12.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8362 -271.3190 -212.3945 26.0642 -18.4504 26.8183

JOB |

Energies

Energy Value Units
SCF Done: -1893.31698614 Eh
Zero-point correction 0.366250 Eh
Thermal correction to Energy 0.397344 Eh
Thermal correction to Enthalpy 0.398288 Eh
Thermal correction to Gibbs Free Energy 0.296341 Eh
Sum of electronic and zero-point Energies -1892.950736 Eh
Sum of electronic and thermal Energies -1892.919643 Eh
Sum of electronic and thermal Enthalpies -1892.918698 Eh
Sum of electronic and thermal Free Energies -1893.020645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5532 6.6929 -3.5127 12.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8362 -271.3190 -212.3945 26.0642 -18.4504 26.8183

JOB |

Energies

Energy Value Units
SCF Done: -1893.31698614 Eh

Energy Value Units
HF -1893.3169861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5532 6.6929 -3.5127 12.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8362 -271.3190 -212.3945 26.0642 -18.4504 26.8183

JOB |

Energies

Energy Value Units
SCF Done: -1893.31698614 Eh

Energy Value Units
HF -1893.3169861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5532 6.6929 -3.5127 12.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8362 -271.3190 -212.3945 26.0642 -18.4504 26.8183

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.44457086 Eh

Energy Value Units
HF -1893.4445709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2929 6.8024 -3.5140 12.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2059 -270.2854 -211.5051 26.1268 -18.5555 26.5584

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