GENERAL INFO

Title: flumioxazin_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365392
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: -1243.65655750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5197 1.6974 -1.2598 5.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4559 -146.6591 -158.7793 18.3350 0.7188 7.6976

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Energies

Energy Value Units
SCF Done: -1243.65655750 Eh
Zero-point correction 0.308571 Eh
Thermal correction to Energy 0.330599 Eh
Thermal correction to Enthalpy 0.331543 Eh
Thermal correction to Gibbs Free Energy 0.255419 Eh
Sum of electronic and zero-point Energies -1243.347986 Eh
Sum of electronic and thermal Energies -1243.325958 Eh
Sum of electronic and thermal Enthalpies -1243.325014 Eh
Sum of electronic and thermal Free Energies -1243.401139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5197 1.6974 -1.2598 5.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4559 -146.6591 -158.7793 18.3350 0.7188 7.6976

JOB |

Energies

Energy Value Units
SCF Done: -1243.65655750 Eh

Energy Value Units
HF -1243.6565575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5197 1.6974 -1.2598 5.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4559 -146.6591 -158.7794 18.3350 0.7188 7.6976

JOB |

Energies

Energy Value Units
SCF Done: -1243.65655750 Eh

Energy Value Units
HF -1243.6565575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5197 1.6974 -1.2598 5.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4559 -146.6591 -158.7794 18.3350 0.7188 7.6976

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.74073715 Eh

Energy Value Units
HF -1243.7407372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4967 1.5590 -1.1928 5.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9765 -145.9971 -158.3163 18.3136 0.4292 7.5742

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