GENERAL INFO

Title: fenoxanil_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400243
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: -1763.13438835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3480 3.0469 6.0797 6.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7974 -147.8888 -144.9795 -4.1283 -18.3111 -17.0789

JOB |

Energies

Energy Value Units
SCF Done: -1763.13438835 Eh
Zero-point correction 0.307130 Eh
Thermal correction to Energy 0.329305 Eh
Thermal correction to Enthalpy 0.330250 Eh
Thermal correction to Gibbs Free Energy 0.254985 Eh
Sum of electronic and zero-point Energies -1762.827258 Eh
Sum of electronic and thermal Energies -1762.805083 Eh
Sum of electronic and thermal Enthalpies -1762.804139 Eh
Sum of electronic and thermal Free Energies -1762.879403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3480 3.0469 6.0797 6.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7974 -147.8888 -144.9795 -4.1283 -18.3111 -17.0789

JOB |

Energies

Energy Value Units
SCF Done: -1763.13438835 Eh

Energy Value Units
HF -1763.1343883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3480 3.0469 6.0797 6.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7974 -147.8888 -144.9795 -4.1283 -18.3111 -17.0789

JOB |

Energies

Energy Value Units
SCF Done: -1763.13438835 Eh

Energy Value Units
HF -1763.1343883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3480 3.0469 6.0797 6.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7974 -147.8888 -144.9795 -4.1283 -18.3111 -17.0789

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1763.20045351 Eh

Energy Value Units
HF -1763.2004535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3607 3.1751 6.1038 7.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5330 -147.3583 -144.7938 -3.8811 -18.4015 -17.0684

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