GENERAL INFO

Title: flumioxazin_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365386
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1243.65213499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0337 1.9033 1.4658 6.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8028 -147.1496 -158.4847 -19.5116 1.6501 -8.6265

JOB |

Energies

Energy Value Units
SCF Done: -1243.65213499 Eh
Zero-point correction 0.308293 Eh
Thermal correction to Energy 0.330346 Eh
Thermal correction to Enthalpy 0.331290 Eh
Thermal correction to Gibbs Free Energy 0.255251 Eh
Sum of electronic and zero-point Energies -1243.343842 Eh
Sum of electronic and thermal Energies -1243.321789 Eh
Sum of electronic and thermal Enthalpies -1243.320845 Eh
Sum of electronic and thermal Free Energies -1243.396884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0337 1.9033 1.4658 6.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8028 -147.1496 -158.4847 -19.5116 1.6501 -8.6265

JOB |

Energies

Energy Value Units
SCF Done: -1243.65213499 Eh

Energy Value Units
HF -1243.652135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0337 1.9033 1.4658 6.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8028 -147.1496 -158.4848 -19.5116 1.6501 -8.6265

JOB |

Energies

Energy Value Units
SCF Done: -1243.65213499 Eh

Energy Value Units
HF -1243.652135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0337 1.9033 1.4658 6.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8028 -147.1496 -158.4848 -19.5116 1.6501 -8.6265

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.73593411 Eh

Energy Value Units
HF -1243.7359341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0144 1.7626 1.4060 6.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3048 -146.4252 -158.0561 -19.5206 1.3825 -8.5115

Report data Creative Commons License
This HTML file Creative Commons License