GENERAL INFO

Title: fenoxanil_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400247
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: -1763.14105219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0095 3.0823 5.5676 6.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4549 -147.7806 -144.5879 -5.3244 -18.8737 -16.4642

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Energies

Energy Value Units
SCF Done: -1763.14105219 Eh
Zero-point correction 0.307695 Eh
Thermal correction to Energy 0.329776 Eh
Thermal correction to Enthalpy 0.330721 Eh
Thermal correction to Gibbs Free Energy 0.255713 Eh
Sum of electronic and zero-point Energies -1762.833357 Eh
Sum of electronic and thermal Energies -1762.811276 Eh
Sum of electronic and thermal Enthalpies -1762.810332 Eh
Sum of electronic and thermal Free Energies -1762.885339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0095 3.0823 5.5676 6.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4549 -147.7806 -144.5879 -5.3244 -18.8737 -16.4642

JOB |

Energies

Energy Value Units
SCF Done: -1763.14105219 Eh

Energy Value Units
HF -1763.1410522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0095 3.0823 5.5676 6.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4549 -147.7806 -144.5879 -5.3244 -18.8737 -16.4642

JOB |

Energies

Energy Value Units
SCF Done: -1763.14105219 Eh

Energy Value Units
HF -1763.1410522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0095 3.0823 5.5676 6.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4549 -147.7806 -144.5879 -5.3244 -18.8737 -16.4642

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1763.20734038 Eh

Energy Value Units
HF -1763.2073404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0145 3.1999 5.5777 6.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1621 -147.2537 -144.3833 -5.0777 -18.9139 -16.4347

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