GENERAL INFO

Title: Metaflumizone_Z_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346775
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: -1893.32683273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9298 2.5069 -3.7696 12.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.7328 -228.4756 -198.0372 13.4483 -16.3230 1.3371

JOB |

Energies

Energy Value Units
SCF Done: -1893.32683273 Eh
Zero-point correction 0.366016 Eh
Thermal correction to Energy 0.397203 Eh
Thermal correction to Enthalpy 0.398147 Eh
Thermal correction to Gibbs Free Energy 0.297181 Eh
Sum of electronic and zero-point Energies -1892.960817 Eh
Sum of electronic and thermal Energies -1892.929630 Eh
Sum of electronic and thermal Enthalpies -1892.928686 Eh
Sum of electronic and thermal Free Energies -1893.029652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9298 2.5069 -3.7696 12.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.7328 -228.4756 -198.0372 13.4483 -16.3230 1.3371

JOB |

Energies

Energy Value Units
SCF Done: -1893.32683273 Eh

Energy Value Units
HF -1893.3268327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9298 2.5069 -3.7696 12.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.7328 -228.4756 -198.0372 13.4483 -16.3230 1.3371

JOB |

Energies

Energy Value Units
SCF Done: -1893.32683273 Eh

Energy Value Units
HF -1893.3268327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9298 2.5069 -3.7696 12.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.7328 -228.4756 -198.0372 13.4483 -16.3230 1.3371

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.45480301 Eh

Energy Value Units
HF -1893.454803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8657 2.4888 -3.6589 12.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.8657 -227.7011 -197.1860 13.9163 -15.6333 1.1643

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