GENERAL INFO

Title: Metaflumizone_E_CONF99_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346789
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: -1893.32670255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0567 -7.6756 -5.8556 10.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.3293 -237.8446 -215.1230 3.6369 21.1431 -23.1017

JOB |

Energies

Energy Value Units
SCF Done: -1893.32670255 Eh
Zero-point correction 0.366681 Eh
Thermal correction to Energy 0.397748 Eh
Thermal correction to Enthalpy 0.398692 Eh
Thermal correction to Gibbs Free Energy 0.297143 Eh
Sum of electronic and zero-point Energies -1892.960022 Eh
Sum of electronic and thermal Energies -1892.928954 Eh
Sum of electronic and thermal Enthalpies -1892.928010 Eh
Sum of electronic and thermal Free Energies -1893.029560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0567 -7.6756 -5.8556 10.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.3293 -237.8446 -215.1230 3.6369 21.1431 -23.1017

JOB |

Energies

Energy Value Units
SCF Done: -1893.32670255 Eh

Energy Value Units
HF -1893.3267026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0567 -7.6756 -5.8556 10.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.3293 -237.8445 -215.1230 3.6368 21.1431 -23.1016

JOB |

Energies

Energy Value Units
SCF Done: -1893.32670255 Eh

Energy Value Units
HF -1893.3267026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0567 -7.6756 -5.8556 10.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.3293 -237.8445 -215.1230 3.6368 21.1431 -23.1016

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.45477059 Eh

Energy Value Units
HF -1893.4547706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0166 -7.6893 -5.7978 10.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.8099 -237.7196 -214.1353 3.8491 21.0221 -23.0215

Report data Creative Commons License
This HTML file Creative Commons License