GENERAL INFO

Title: flumioxazin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365389
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: -1243.65281558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9272 1.9174 0.1576 6.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0768 -155.1219 -150.7453 -21.4273 -3.2863 9.6787

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Energies

Energy Value Units
SCF Done: -1243.65281558 Eh
Zero-point correction 0.308433 Eh
Thermal correction to Energy 0.330415 Eh
Thermal correction to Enthalpy 0.331359 Eh
Thermal correction to Gibbs Free Energy 0.255684 Eh
Sum of electronic and zero-point Energies -1243.344383 Eh
Sum of electronic and thermal Energies -1243.322401 Eh
Sum of electronic and thermal Enthalpies -1243.321456 Eh
Sum of electronic and thermal Free Energies -1243.397132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9272 1.9174 0.1576 6.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0768 -155.1219 -150.7453 -21.4273 -3.2863 9.6787

JOB |

Energies

Energy Value Units
SCF Done: -1243.65281558 Eh

Energy Value Units
HF -1243.6528156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9272 1.9174 0.1576 6.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0768 -155.1219 -150.7453 -21.4273 -3.2863 9.6787

JOB |

Energies

Energy Value Units
SCF Done: -1243.65281558 Eh

Energy Value Units
HF -1243.6528156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9272 1.9174 0.1576 6.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0768 -155.1219 -150.7453 -21.4273 -3.2863 9.6787

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1243.73670081 Eh

Energy Value Units
HF -1243.7367008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9161 1.7552 0.1802 6.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6379 -154.3577 -150.2409 -21.5491 -3.0071 9.7017

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