GENERAL INFO

Title: Fenpyroximate_E_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346447
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19N3O4
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: -1239.06801029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 1.9511 3.1158 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7621 -152.4187 -154.2011 9.0856 12.5351 0.1175

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Energies

Energy Value Units
SCF Done: -1239.06801029 Eh
Zero-point correction 0.360205 Eh
Thermal correction to Energy 0.384630 Eh
Thermal correction to Enthalpy 0.385574 Eh
Thermal correction to Gibbs Free Energy 0.303228 Eh
Sum of electronic and zero-point Energies -1238.707805 Eh
Sum of electronic and thermal Energies -1238.683380 Eh
Sum of electronic and thermal Enthalpies -1238.682436 Eh
Sum of electronic and thermal Free Energies -1238.764782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 1.9511 3.1158 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7621 -152.4187 -154.2011 9.0856 12.5351 0.1175

JOB |

Energies

Energy Value Units
SCF Done: -1239.06801029 Eh

Energy Value Units
HF -1239.0680103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 1.9511 3.1158 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7621 -152.4187 -154.2011 9.0856 12.5351 0.1175

JOB |

Energies

Energy Value Units
SCF Done: -1239.06801029 Eh

Energy Value Units
HF -1239.0680103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 1.9511 3.1158 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7621 -152.4187 -154.2011 9.0856 12.5351 0.1175

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1239.15379158 Eh

Energy Value Units
HF -1239.1537916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0494 1.9495 3.0533 3.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9850 -152.4529 -153.8806 8.5332 12.9132 0.1910

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