GENERAL INFO

Title: pyrazoxyfen_CONF238_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377563
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H16Cl2N2O3
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: -2027.73252903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6478 9.3750 -1.9905 9.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7228 -164.7735 -173.2525 6.8159 12.2869 -1.0230

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Energies

Energy Value Units
SCF Done: -2027.73252903 Eh
Zero-point correction 0.320095 Eh
Thermal correction to Energy 0.344876 Eh
Thermal correction to Enthalpy 0.345820 Eh
Thermal correction to Gibbs Free Energy 0.263407 Eh
Sum of electronic and zero-point Energies -2027.412434 Eh
Sum of electronic and thermal Energies -2027.387653 Eh
Sum of electronic and thermal Enthalpies -2027.386709 Eh
Sum of electronic and thermal Free Energies -2027.469122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6478 9.3750 -1.9905 9.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7228 -164.7735 -173.2525 6.8159 12.2869 -1.0230

JOB |

Energies

Energy Value Units
SCF Done: -2027.73252903 Eh

Energy Value Units
HF -2027.732529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6478 9.3750 -1.9905 9.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7228 -164.7735 -173.2525 6.8159 12.2869 -1.0230

JOB |

Energies

Energy Value Units
SCF Done: -2027.73252903 Eh

Energy Value Units
HF -2027.732529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6478 9.3750 -1.9905 9.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7228 -164.7735 -173.2525 6.8159 12.2869 -1.0230

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2027.81903098 Eh

Energy Value Units
HF -2027.819031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6507 9.3096 -2.0160 9.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3365 -164.2661 -172.8764 6.7172 12.0789 -0.9461

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