GENERAL INFO

Title: diflufenican_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278214
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H11F5N2O2
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: -1490.30123467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3542 -1.0163 1.4470 5.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9941 -164.3775 -159.0661 5.7210 -1.4081 14.4665

JOB |

Energies

Energy Value Units
SCF Done: -1490.30123467 Eh
Zero-point correction 0.267899 Eh
Thermal correction to Energy 0.290759 Eh
Thermal correction to Enthalpy 0.291703 Eh
Thermal correction to Gibbs Free Energy 0.211932 Eh
Sum of electronic and zero-point Energies -1490.033336 Eh
Sum of electronic and thermal Energies -1490.010475 Eh
Sum of electronic and thermal Enthalpies -1490.009531 Eh
Sum of electronic and thermal Free Energies -1490.089303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3542 -1.0163 1.4470 5.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9941 -164.3775 -159.0661 5.7210 -1.4081 14.4665

JOB |

Energies

Energy Value Units
SCF Done: -1490.30123467 Eh

Energy Value Units
HF -1490.3012347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3542 -1.0163 1.4470 5.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9941 -164.3775 -159.0661 5.7210 -1.4081 14.4665

JOB |

Energies

Energy Value Units
SCF Done: -1490.30123467 Eh

Energy Value Units
HF -1490.3012347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3542 -1.0163 1.4470 5.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9941 -164.3775 -159.0661 5.7210 -1.4081 14.4665

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1490.40188924 Eh

Energy Value Units
HF -1490.4018892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1415 -0.9870 1.1494 5.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4691 -163.4030 -158.2676 5.3627 -1.1699 14.2386

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