GENERAL INFO

Title: Metaflumizone_E_CONF63_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346787
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: -1893.31688843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8502 6.9238 -3.7332 11.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9956 -262.3173 -210.0107 35.3382 -28.4035 22.2939

JOB |

Energies

Energy Value Units
SCF Done: -1893.31688843 Eh
Zero-point correction 0.365808 Eh
Thermal correction to Energy 0.397034 Eh
Thermal correction to Enthalpy 0.397978 Eh
Thermal correction to Gibbs Free Energy 0.295830 Eh
Sum of electronic and zero-point Energies -1892.951081 Eh
Sum of electronic and thermal Energies -1892.919855 Eh
Sum of electronic and thermal Enthalpies -1892.918911 Eh
Sum of electronic and thermal Free Energies -1893.021058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8502 6.9239 -3.7332 11.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9956 -262.3174 -210.0107 35.3382 -28.4035 22.2939

JOB |

Energies

Energy Value Units
SCF Done: -1893.31688843 Eh

Energy Value Units
HF -1893.3168884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8502 6.9238 -3.7332 11.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9955 -262.3173 -210.0107 35.3381 -28.4035 22.2939

JOB |

Energies

Energy Value Units
SCF Done: -1893.31688843 Eh

Energy Value Units
HF -1893.3168884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8502 6.9238 -3.7332 11.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9955 -262.3173 -210.0107 35.3381 -28.4035 22.2939

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.44446125 Eh

Energy Value Units
HF -1893.4444613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5790 7.0050 -3.6976 11.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5094 -261.4394 -208.9733 35.4126 -28.6814 22.0977

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