GENERAL INFO

Title: florpyrauxifen_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244908
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H8Cl2F2N2O3
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: -1955.84616979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0711 -1.1142 -1.0113 1.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5653 -118.8634 -137.4103 -14.4275 -17.4366 -3.3761

JOB |

Energies

Energy Value Units
SCF Done: -1955.84616979 Eh
Zero-point correction 0.195584 Eh
Thermal correction to Energy 0.216201 Eh
Thermal correction to Enthalpy 0.217145 Eh
Thermal correction to Gibbs Free Energy 0.144050 Eh
Sum of electronic and zero-point Energies -1955.650586 Eh
Sum of electronic and thermal Energies -1955.629969 Eh
Sum of electronic and thermal Enthalpies -1955.629024 Eh
Sum of electronic and thermal Free Energies -1955.702119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0711 -1.1142 -1.0113 1.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5653 -118.8634 -137.4103 -14.4275 -17.4366 -3.3761

JOB |

Energies

Energy Value Units
SCF Done: -1955.84616979 Eh

Energy Value Units
HF -1955.8461698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0711 -1.1142 -1.0113 1.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5653 -118.8634 -137.4103 -14.4275 -17.4366 -3.3761

JOB |

Energies

Energy Value Units
SCF Done: -1955.84616979 Eh

Energy Value Units
HF -1955.8461698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0711 -1.1142 -1.0113 1.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5653 -118.8634 -137.4103 -14.4275 -17.4366 -3.3761

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1955.92789887 Eh

Energy Value Units
HF -1955.9278989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9297 -1.3240 -1.0847 1.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7097 -118.3186 -136.9306 -13.6854 -17.1983 -3.3168

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