GENERAL INFO

Title: pyrifenox_Z_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431918
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: -1646.06428763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4676 2.4141 -2.2634 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1900 -130.5011 -119.1850 1.9506 -8.4212 1.5513

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Energies

Energy Value Units
SCF Done: -1646.06428763 Eh
Zero-point correction 0.231309 Eh
Thermal correction to Energy 0.248913 Eh
Thermal correction to Enthalpy 0.249857 Eh
Thermal correction to Gibbs Free Energy 0.181932 Eh
Sum of electronic and zero-point Energies -1645.832978 Eh
Sum of electronic and thermal Energies -1645.815374 Eh
Sum of electronic and thermal Enthalpies -1645.814430 Eh
Sum of electronic and thermal Free Energies -1645.882356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4676 2.4141 -2.2634 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1900 -130.5011 -119.1850 1.9506 -8.4212 1.5512

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Energies

Energy Value Units
SCF Done: -1646.06428763 Eh

Energy Value Units
HF -1646.0642876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4676 2.4141 -2.2634 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1900 -130.5011 -119.1850 1.9506 -8.4212 1.5513

JOB |

Energies

Energy Value Units
SCF Done: -1646.06428763 Eh

Energy Value Units
HF -1646.0642876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4676 2.4141 -2.2634 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1900 -130.5011 -119.1850 1.9506 -8.4212 1.5513

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1646.12443213 Eh

Energy Value Units
HF -1646.1244321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3814 2.3270 -2.2137 3.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0080 -130.4674 -118.9579 1.6638 -8.0271 1.4625

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