GENERAL INFO

Title: flumioxazin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365395
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H15FN2O4
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: -1243.65753722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4348 1.7512 0.4100 5.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3998 -149.8337 -156.3348 19.7020 -0.9623 5.5020

JOB |

Energies

Energy Value Units
SCF Done: -1243.65753722 Eh
Zero-point correction 0.308633 Eh
Thermal correction to Energy 0.330576 Eh
Thermal correction to Enthalpy 0.331520 Eh
Thermal correction to Gibbs Free Energy 0.256251 Eh
Sum of electronic and zero-point Energies -1243.348904 Eh
Sum of electronic and thermal Energies -1243.326961 Eh
Sum of electronic and thermal Enthalpies -1243.326017 Eh
Sum of electronic and thermal Free Energies -1243.401286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4348 1.7512 0.4100 5.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3998 -149.8337 -156.3348 19.7020 -0.9623 5.5021

JOB |

Energies

Energy Value Units
SCF Done: -1243.65753722 Eh

Energy Value Units
HF -1243.6575372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4348 1.7512 0.4100 5.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3998 -149.8337 -156.3348 19.7020 -0.9623 5.5020

JOB |

Energies

Energy Value Units
SCF Done: -1243.65753722 Eh

Energy Value Units
HF -1243.6575372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4348 1.7512 0.4100 5.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3998 -149.8337 -156.3348 19.7020 -0.9623 5.5020

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.74172774 Eh

Energy Value Units
HF -1243.7417277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4151 1.6115 0.3418 5.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9553 -149.1017 -155.8268 19.6768 -0.7228 5.6401

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