GENERAL INFO

Title: flumioxazin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365394
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: -1243.65716258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3982 1.8253 0.0460 5.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9449 -153.5866 -151.8614 -19.6462 -3.3763 8.9260

JOB |

Energies

Energy Value Units
SCF Done: -1243.65716258 Eh
Zero-point correction 0.308600 Eh
Thermal correction to Energy 0.330618 Eh
Thermal correction to Enthalpy 0.331562 Eh
Thermal correction to Gibbs Free Energy 0.255495 Eh
Sum of electronic and zero-point Energies -1243.348562 Eh
Sum of electronic and thermal Energies -1243.326545 Eh
Sum of electronic and thermal Enthalpies -1243.325601 Eh
Sum of electronic and thermal Free Energies -1243.401668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3982 1.8253 0.0460 5.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9448 -153.5867 -151.8614 -19.6462 -3.3763 8.9260

JOB |

Energies

Energy Value Units
SCF Done: -1243.65716258 Eh

Energy Value Units
HF -1243.6571626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3982 1.8253 0.0460 5.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9448 -153.5867 -151.8614 -19.6462 -3.3763 8.9260

JOB |

Energies

Energy Value Units
SCF Done: -1243.65716258 Eh

Energy Value Units
HF -1243.6571626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3982 1.8253 0.0460 5.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9448 -153.5867 -151.8614 -19.6462 -3.3763 8.9260

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.74136648 Eh

Energy Value Units
HF -1243.7413665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3807 1.6707 0.0610 5.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5164 -152.8409 -151.3786 -19.7152 -3.1232 8.9216

Report data Creative Commons License
This HTML file Creative Commons License