GENERAL INFO

Title: pyrifenox_E_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431934
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H12Cl2N2O
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: -1646.06419672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3126 -1.9735 -1.5468 4.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2207 -133.6045 -121.2390 -4.6078 -8.2372 -4.0207

JOB |

Energies

Energy Value Units
SCF Done: -1646.06419672 Eh
Zero-point correction 0.231644 Eh
Thermal correction to Energy 0.249112 Eh
Thermal correction to Enthalpy 0.250056 Eh
Thermal correction to Gibbs Free Energy 0.182730 Eh
Sum of electronic and zero-point Energies -1645.832553 Eh
Sum of electronic and thermal Energies -1645.815084 Eh
Sum of electronic and thermal Enthalpies -1645.814140 Eh
Sum of electronic and thermal Free Energies -1645.881467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3126 -1.9735 -1.5468 4.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2207 -133.6045 -121.2390 -4.6078 -8.2372 -4.0207

JOB |

Energies

Energy Value Units
SCF Done: -1646.06419672 Eh

Energy Value Units
HF -1646.0641967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3126 -1.9735 -1.5468 4.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2207 -133.6045 -121.2390 -4.6078 -8.2372 -4.0207

JOB |

Energies

Energy Value Units
SCF Done: -1646.06419672 Eh

Energy Value Units
HF -1646.0641967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3126 -1.9735 -1.5468 4.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2207 -133.6045 -121.2390 -4.6078 -8.2372 -4.0207

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1646.12423417 Eh

Energy Value Units
HF -1646.1242342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2850 -1.9241 -1.4522 4.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1807 -133.2179 -121.0743 -4.4186 -7.8622 -3.9743

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