GENERAL INFO

Title: fenoxanil_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400245
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
-0.9278 2.7100 5.8167 6.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4180 -143.2502 -147.8438 -2.9641 -20.8813 -13.2191

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Energies

Energy Value Units
SCF Done: -1763.14135686 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 0.256300 Eh
Sum of electronic and zero-point Energies -1762.833435 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 -1762.885057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9278 2.7100 5.8167 6.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4180 -143.2502 -147.8438 -2.9641 -20.8813 -13.2191

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
-0.9278 2.7100 5.8167 6.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4180 -143.2502 -147.8438 -2.9641 -20.8813 -13.2191

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
-0.9278 2.7100 5.8167 6.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4180 -143.2502 -147.8438 -2.9641 -20.8813 -13.2191

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1763.20766025 Eh

Energy Value Units
HF -1763.2076602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9212 2.8343 5.8396 6.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1457 -142.8346 -147.6101 -2.7473 -20.8730 -13.1136

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