GENERAL INFO

Title: flumioxazin_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365388
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: -1243.65237663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0922 1.4062 -1.8397 6.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6409 -156.9657 -149.4402 -22.4963 0.2217 -4.6851

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Energies

Energy Value Units
SCF Done: -1243.65237663 Eh
Zero-point correction 0.308412 Eh
Thermal correction to Energy 0.330376 Eh
Thermal correction to Enthalpy 0.331320 Eh
Thermal correction to Gibbs Free Energy 0.256156 Eh
Sum of electronic and zero-point Energies -1243.343965 Eh
Sum of electronic and thermal Energies -1243.322001 Eh
Sum of electronic and thermal Enthalpies -1243.321056 Eh
Sum of electronic and thermal Free Energies -1243.396221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0922 1.4062 -1.8397 6.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6410 -156.9657 -149.4403 -22.4963 0.2217 -4.6851

JOB |

Energies

Energy Value Units
SCF Done: -1243.65237663 Eh

Energy Value Units
HF -1243.6523766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0922 1.4062 -1.8397 6.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6409 -156.9657 -149.4402 -22.4963 0.2217 -4.6851

JOB |

Energies

Energy Value Units
SCF Done: -1243.65237663 Eh

Energy Value Units
HF -1243.6523766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0922 1.4062 -1.8397 6.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6409 -156.9657 -149.4402 -22.4963 0.2217 -4.6851

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.73621766 Eh

Energy Value Units
HF -1243.7362177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0721 1.2927 -1.7321 6.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1613 -156.4203 -148.8311 -22.4268 0.4732 -4.8933

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