GENERAL INFO

Title: flufenacet_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369468
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13F4N3O2S
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: -1653.98920711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1970 -0.9008 -2.5740 7.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7792 -151.9652 -140.1832 12.6937 2.3780 7.0219

JOB |

Energies

Energy Value Units
SCF Done: -1653.98920711 Eh
Zero-point correction 0.262944 Eh
Thermal correction to Energy 0.285216 Eh
Thermal correction to Enthalpy 0.286160 Eh
Thermal correction to Gibbs Free Energy 0.207203 Eh
Sum of electronic and zero-point Energies -1653.726263 Eh
Sum of electronic and thermal Energies -1653.703991 Eh
Sum of electronic and thermal Enthalpies -1653.703047 Eh
Sum of electronic and thermal Free Energies -1653.782004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1970 -0.9008 -2.5740 7.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7792 -151.9652 -140.1832 12.6937 2.3780 7.0219

JOB |

Energies

Energy Value Units
SCF Done: -1653.98920711 Eh

Energy Value Units
HF -1653.9892071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1970 -0.9008 -2.5740 7.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7792 -151.9652 -140.1832 12.6937 2.3780 7.0219

JOB |

Energies

Energy Value Units
SCF Done: -1653.98920711 Eh

Energy Value Units
HF -1653.9892071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1970 -0.9008 -2.5740 7.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7792 -151.9652 -140.1832 12.6937 2.3780 7.0219

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1654.08135535 Eh

Energy Value Units
HF -1654.0813553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1316 -0.9563 -2.5665 7.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0682 -150.9856 -139.3652 12.1299 2.5280 6.8973

Report data Creative Commons License
This HTML file Creative Commons License