GENERAL INFO

Title: diflufenican_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358393
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: -1490.30074284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8419 -6.8364 5.6969 9.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2395 -163.6925 -155.6303 -17.6841 4.4496 2.0294

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Energies

Energy Value Units
SCF Done: -1490.30074284 Eh
Zero-point correction 0.268027 Eh
Thermal correction to Energy 0.290809 Eh
Thermal correction to Enthalpy 0.291753 Eh
Thermal correction to Gibbs Free Energy 0.213171 Eh
Sum of electronic and zero-point Energies -1490.032716 Eh
Sum of electronic and thermal Energies -1490.009934 Eh
Sum of electronic and thermal Enthalpies -1490.008990 Eh
Sum of electronic and thermal Free Energies -1490.087571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8419 -6.8364 5.6969 9.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2395 -163.6925 -155.6303 -17.6841 4.4496 2.0294

JOB |

Energies

Energy Value Units
SCF Done: -1490.30074284 Eh

Energy Value Units
HF -1490.3007428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8419 -6.8364 5.6969 9.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2395 -163.6925 -155.6303 -17.6841 4.4496 2.0294

JOB |

Energies

Energy Value Units
SCF Done: -1490.30074284 Eh

Energy Value Units
HF -1490.3007428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8419 -6.8364 5.6969 9.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2395 -163.6925 -155.6303 -17.6841 4.4496 2.0294

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1490.40128049 Eh

Energy Value Units
HF -1490.4012805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7053 -6.6555 5.6596 9.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4416 -162.4777 -155.1092 -17.0177 4.2988 1.7201

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