GENERAL INFO

Title: fenoxanil_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400241
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18Cl2N2O2
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: -1763.13438854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3476 3.0487 6.0812 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7969 -147.8906 -144.9817 -4.1367 -18.3185 -17.0848

JOB |

Energies

Energy Value Units
SCF Done: -1763.13438854 Eh
Zero-point correction 0.307126 Eh
Thermal correction to Energy 0.329303 Eh
Thermal correction to Enthalpy 0.330247 Eh
Thermal correction to Gibbs Free Energy 0.254966 Eh
Sum of electronic and zero-point Energies -1762.827263 Eh
Sum of electronic and thermal Energies -1762.805085 Eh
Sum of electronic and thermal Enthalpies -1762.804141 Eh
Sum of electronic and thermal Free Energies -1762.879423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3476 3.0488 6.0812 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7969 -147.8906 -144.9817 -4.1367 -18.3185 -17.0848

JOB |

Energies

Energy Value Units
SCF Done: -1763.13438854 Eh

Energy Value Units
HF -1763.1343885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3476 3.0487 6.0812 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7969 -147.8906 -144.9817 -4.1367 -18.3186 -17.0848

JOB |

Energies

Energy Value Units
SCF Done: -1763.13438854 Eh

Energy Value Units
HF -1763.1343885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3476 3.0487 6.0812 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7969 -147.8906 -144.9817 -4.1367 -18.3186 -17.0848

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1763.20045291 Eh

Energy Value Units
HF -1763.2004529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3602 3.1770 6.1052 7.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5324 -147.3599 -144.7962 -3.8893 -18.4087 -17.0742

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