GENERAL INFO

Title: pyrifenox_Z_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431919
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

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Energies

Energy Value Units
SCF Done: -1646.06425939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4979 2.4341 -2.4688 4.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3980 -130.7200 -118.2929 1.7330 -8.3684 1.4584

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Energies

Energy Value Units
SCF Done: -1646.06425939 Eh
Zero-point correction 0.231229 Eh
Thermal correction to Energy 0.247955 Eh
Thermal correction to Enthalpy 0.248899 Eh
Thermal correction to Gibbs Free Energy 0.183788 Eh
Sum of electronic and zero-point Energies -1645.833030 Eh
Sum of electronic and thermal Energies -1645.816304 Eh
Sum of electronic and thermal Enthalpies -1645.815360 Eh
Sum of electronic and thermal Free Energies -1645.880471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4979 2.4341 -2.4688 4.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3980 -130.7200 -118.2929 1.7330 -8.3684 1.4584

JOB |

Energies

Energy Value Units
SCF Done: -1646.06425939 Eh

Energy Value Units
HF -1646.0642594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4979 2.4341 -2.4688 4.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3980 -130.7200 -118.2929 1.7330 -8.3684 1.4584

JOB |

Energies

Energy Value Units
SCF Done: -1646.06425939 Eh

Energy Value Units
HF -1646.0642594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4979 2.4341 -2.4688 4.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3980 -130.7200 -118.2929 1.7330 -8.3684 1.4584

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1646.12443175 Eh

Energy Value Units
HF -1646.1244317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4006 2.3499 -2.4120 4.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2052 -130.6466 -118.1078 1.4076 -7.9916 1.3741

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