GENERAL INFO

Title: Empenthrin-EZ_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452612
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C18H26O2
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: -852.212873529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2184 -0.6945 2.0674 2.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8016 -118.1661 -123.3713 0.2569 -1.0407 0.3050

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Energies

Energy Value Units
SCF Done: -852.212873529 Eh
Zero-point correction 0.394032 Eh
Thermal correction to Energy 0.418214 Eh
Thermal correction to Enthalpy 0.419158 Eh
Thermal correction to Gibbs Free Energy 0.337859 Eh
Sum of electronic and zero-point Energies -851.818842 Eh
Sum of electronic and thermal Energies -851.794660 Eh
Sum of electronic and thermal Enthalpies -851.793716 Eh
Sum of electronic and thermal Free Energies -851.875014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2184 -0.6945 2.0674 2.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8016 -118.1661 -123.3713 0.2568 -1.0407 0.3050

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Energies

Energy Value Units
SCF Done: -852.212873529 Eh

Energy Value Units
HF -852.2128735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2184 -0.6945 2.0674 2.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8016 -118.1661 -123.3713 0.2568 -1.0407 0.3050

JOB |

Energies

Energy Value Units
SCF Done: -852.212873529 Eh

Energy Value Units
HF -852.2128735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2184 -0.6945 2.0674 2.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8016 -118.1661 -123.3713 0.2568 -1.0407 0.3050

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -852.268933475 Eh

Energy Value Units
HF -852.2689335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2256 -0.6659 2.0920 2.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9906 -118.0876 -123.3082 0.2412 -1.1110 0.3470

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