GENERAL INFO

Title: fenoxanil_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400248
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: -1763.14135689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9279 2.7120 5.8179 6.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4242 -143.2491 -147.8431 -2.9752 -20.8875 -13.2233

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Energies

Energy Value Units
SCF Done: -1763.14135689 Eh
Zero-point correction 0.307922 Eh
Thermal correction to Energy 0.329886 Eh
Thermal correction to Enthalpy 0.330830 Eh
Thermal correction to Gibbs Free Energy 0.256301 Eh
Sum of electronic and zero-point Energies -1762.833434 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 -1762.885056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9279 2.7120 5.8179 6.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4242 -143.2491 -147.8431 -2.9752 -20.8875 -13.2233

JOB |

Energies

Energy Value Units
SCF Done: -1763.14135689 Eh

Energy Value Units
HF -1763.1413569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9279 2.7120 5.8179 6.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4242 -143.2491 -147.8431 -2.9752 -20.8875 -13.2233

JOB |

Energies

Energy Value Units
SCF Done: -1763.14135689 Eh

Energy Value Units
HF -1763.1413569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9279 2.7120 5.8179 6.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4242 -143.2491 -147.8431 -2.9752 -20.8875 -13.2233

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1763.20765860 Eh

Energy Value Units
HF -1763.2076586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9212 2.8362 5.8407 6.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1517 -142.8335 -147.6095 -2.7581 -20.8790 -13.1177

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