GENERAL INFO

Title: fenoxanil_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400246
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1763.14135686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9284 2.7107 5.8169 6.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4179 -143.2509 -147.8440 -2.9672 -20.8823 -13.2207

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Energies

Energy Value Units
SCF Done: -1763.14135686 Eh
Zero-point correction 0.307921 Eh
Thermal correction to Energy 0.329885 Eh
Thermal correction to Enthalpy 0.330830 Eh
Thermal correction to Gibbs Free Energy 0.256299 Eh
Sum of electronic and zero-point Energies -1762.833436 Eh
Sum of electronic and thermal Energies -1762.811471 Eh
Sum of electronic and thermal Enthalpies -1762.810527 Eh
Sum of electronic and thermal Free Energies -1762.885058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9284 2.7107 5.8169 6.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4179 -143.2509 -147.8440 -2.9672 -20.8823 -13.2207

JOB |

Energies

Energy Value Units
SCF Done: -1763.14135686 Eh

Energy Value Units
HF -1763.1413569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9284 2.7107 5.8169 6.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4179 -143.2509 -147.8440 -2.9672 -20.8823 -13.2207

JOB |

Energies

Energy Value Units
SCF Done: -1763.14135686 Eh

Energy Value Units
HF -1763.1413569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9284 2.7107 5.8169 6.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4179 -143.2509 -147.8440 -2.9672 -20.8823 -13.2207

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1763.20765934 Eh

Energy Value Units
HF -1763.2076593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9218 2.8349 5.8398 6.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1455 -142.8353 -147.6103 -2.7504 -20.8740 -13.1151

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