GENERAL INFO

Title: pyrifenox_E_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431933
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: -1646.06419670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3117 -1.9738 -1.5475 4.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2248 -133.6074 -121.2357 4.6083 8.2392 -4.0209

JOB |

Energies

Energy Value Units
SCF Done: -1646.06419670 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 0.182738 Eh
Sum of electronic and zero-point Energies -1645.832553 Eh
Sum of electronic and thermal Energies -1645.815085 Eh
Sum of electronic and thermal Enthalpies -1645.814141 Eh
Sum of electronic and thermal Free Energies -1645.881459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3117 -1.9738 -1.5475 4.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2248 -133.6075 -121.2357 4.6083 8.2392 -4.0209

JOB |

Energies

Energy Value Units
SCF Done: -1646.06419670 Eh

Energy Value Units
HF -1646.0641967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3117 -1.9738 -1.5475 4.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2248 -133.6074 -121.2357 4.6083 8.2392 -4.0209

JOB |

Energies

Energy Value Units
SCF Done: -1646.06419670 Eh

Energy Value Units
HF -1646.0641967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3117 -1.9738 -1.5475 4.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2248 -133.6074 -121.2357 4.6083 8.2392 -4.0209

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1646.12423418 Eh

Energy Value Units
HF -1646.1242342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2842 -1.9243 -1.4530 4.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1847 -133.2207 -121.0712 4.4190 7.8642 -3.9745

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