GENERAL INFO

Title: diflufenican_CONF69_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278211
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: -1490.29885317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6523 0.4660 -5.7978 5.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8836 -164.8143 -151.6820 -13.5110 -16.6345 21.1253

JOB |

Energies

Energy Value Units
SCF Done: -1490.29885317 Eh
Zero-point correction 0.267931 Eh
Thermal correction to Energy 0.290598 Eh
Thermal correction to Enthalpy 0.291542 Eh
Thermal correction to Gibbs Free Energy 0.214397 Eh
Sum of electronic and zero-point Energies -1490.030922 Eh
Sum of electronic and thermal Energies -1490.008255 Eh
Sum of electronic and thermal Enthalpies -1490.007311 Eh
Sum of electronic and thermal Free Energies -1490.084456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6523 0.4660 -5.7978 5.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8836 -164.8143 -151.6820 -13.5110 -16.6345 21.1253

JOB |

Energies

Energy Value Units
SCF Done: -1490.29885317 Eh

Energy Value Units
HF -1490.2988532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6523 0.4660 -5.7978 5.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8836 -164.8143 -151.6820 -13.5110 -16.6345 21.1253

JOB |

Energies

Energy Value Units
SCF Done: -1490.29885317 Eh

Energy Value Units
HF -1490.2988532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6523 0.4660 -5.7978 5.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8836 -164.8143 -151.6820 -13.5110 -16.6345 21.1253

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1490.39952699 Eh

Energy Value Units
HF -1490.399527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6171 0.4238 -5.6961 5.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4788 -163.8372 -151.0811 -13.0167 -16.0128 20.6996

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