GENERAL INFO

Title: flufenoxystrobin_CONF137_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233776
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16ClF3O4
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: -1794.73440335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9529 -0.0042 -1.4601 4.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7517 -164.4676 -145.7030 -3.3640 4.9189 -14.0580

JOB |

Energies

Energy Value Units
SCF Done: -1794.73440335 Eh
Zero-point correction 0.316266 Eh
Thermal correction to Energy 0.341848 Eh
Thermal correction to Enthalpy 0.342792 Eh
Thermal correction to Gibbs Free Energy 0.257241 Eh
Sum of electronic and zero-point Energies -1794.418137 Eh
Sum of electronic and thermal Energies -1794.392555 Eh
Sum of electronic and thermal Enthalpies -1794.391611 Eh
Sum of electronic and thermal Free Energies -1794.477163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9529 -0.0042 -1.4601 4.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7517 -164.4676 -145.7030 -3.3640 4.9189 -14.0580

JOB |

Energies

Energy Value Units
SCF Done: -1794.73440335 Eh

Energy Value Units
HF -1794.7344033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9529 -0.0042 -1.4601 4.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7517 -164.4676 -145.7030 -3.3640 4.9189 -14.0580

JOB |

Energies

Energy Value Units
SCF Done: -1794.73440335 Eh

Energy Value Units
HF -1794.7344033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9529 -0.0042 -1.4601 4.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7517 -164.4676 -145.7030 -3.3640 4.9189 -14.0580

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.83081235 Eh

Energy Value Units
HF -1794.8308123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9289 -0.1634 -1.5064 4.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4829 -164.3358 -145.6371 -3.0279 4.8339 -13.9465

Report data Creative Commons License
This HTML file Creative Commons License