GENERAL INFO

Title: fluxapyroxad_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250970
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12F5N3O
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: -1432.28365728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6254 0.3541 1.1596 3.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5476 -133.7820 -163.0191 -30.6455 -3.0157 9.2164

JOB |

Energies

Energy Value Units
SCF Done: -1432.28365728 Eh
Zero-point correction 0.274893 Eh
Thermal correction to Energy 0.298115 Eh
Thermal correction to Enthalpy 0.299059 Eh
Thermal correction to Gibbs Free Energy 0.219701 Eh
Sum of electronic and zero-point Energies -1432.008764 Eh
Sum of electronic and thermal Energies -1431.985542 Eh
Sum of electronic and thermal Enthalpies -1431.984598 Eh
Sum of electronic and thermal Free Energies -1432.063956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6254 0.3541 1.1596 3.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5476 -133.7821 -163.0191 -30.6455 -3.0157 9.2164

JOB |

Energies

Energy Value Units
SCF Done: -1432.28365728 Eh

Energy Value Units
HF -1432.2836573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6254 0.3541 1.1596 3.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5476 -133.7820 -163.0191 -30.6455 -3.0157 9.2164

JOB |

Energies

Energy Value Units
SCF Done: -1432.28365728 Eh

Energy Value Units
HF -1432.2836573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6254 0.3541 1.1596 3.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5476 -133.7820 -163.0191 -30.6455 -3.0157 9.2164

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1432.37737567 Eh

Energy Value Units
HF -1432.3773757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5497 0.2070 1.2076 3.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0427 -133.1384 -161.9476 -29.3640 -2.9532 8.9944

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