GENERAL INFO

Title: diflufenican_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278215
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: -1490.30226331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4285 -1.3524 1.2196 5.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1447 -167.6993 -156.0543 4.9072 -0.3673 12.0907

JOB |

Energies

Energy Value Units
SCF Done: -1490.30226331 Eh
Zero-point correction 0.267894 Eh
Thermal correction to Energy 0.290661 Eh
Thermal correction to Enthalpy 0.291605 Eh
Thermal correction to Gibbs Free Energy 0.213020 Eh
Sum of electronic and zero-point Energies -1490.034369 Eh
Sum of electronic and thermal Energies -1490.011603 Eh
Sum of electronic and thermal Enthalpies -1490.010659 Eh
Sum of electronic and thermal Free Energies -1490.089243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4285 -1.3524 1.2196 5.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1447 -167.6993 -156.0543 4.9072 -0.3673 12.0907

JOB |

Energies

Energy Value Units
SCF Done: -1490.30226331 Eh

Energy Value Units
HF -1490.3022633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4285 -1.3524 1.2196 5.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1447 -167.6993 -156.0543 4.9073 -0.3673 12.0907

JOB |

Energies

Energy Value Units
SCF Done: -1490.30226331 Eh

Energy Value Units
HF -1490.3022633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4285 -1.3524 1.2196 5.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1447 -167.6993 -156.0543 4.9073 -0.3673 12.0907

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1490.40303380 Eh

Energy Value Units
HF -1490.4030338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2118 -1.2754 0.9506 5.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6238 -166.7042 -155.3127 4.5703 -0.0970 11.9396

Report data Creative Commons License
This HTML file Creative Commons License