GENERAL INFO

Title: Empenthrin-EZ_CONF113_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452610
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: -852.212510282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2673 -0.6133 1.9404 2.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3550 -118.2088 -122.6273 0.4025 -1.2829 -0.0894

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Energies

Energy Value Units
SCF Done: -852.212510282 Eh
Zero-point correction 0.393851 Eh
Thermal correction to Energy 0.418157 Eh
Thermal correction to Enthalpy 0.419101 Eh
Thermal correction to Gibbs Free Energy 0.336240 Eh
Sum of electronic and zero-point Energies -851.818659 Eh
Sum of electronic and thermal Energies -851.794354 Eh
Sum of electronic and thermal Enthalpies -851.793410 Eh
Sum of electronic and thermal Free Energies -851.876270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2673 -0.6133 1.9404 2.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3550 -118.2089 -122.6273 0.4025 -1.2829 -0.0894

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Energies

Energy Value Units
SCF Done: -852.212510282 Eh

Energy Value Units
HF -852.2125103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2673 -0.6133 1.9404 2.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3550 -118.2087 -122.6273 0.4025 -1.2829 -0.0894

JOB |

Energies

Energy Value Units
SCF Done: -852.212510282 Eh

Energy Value Units
HF -852.2125103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2673 -0.6133 1.9404 2.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3550 -118.2087 -122.6273 0.4025 -1.2829 -0.0894

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -852.268579890 Eh

Energy Value Units
HF -852.2685799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2882 -0.5952 1.9701 2.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6754 -118.0925 -122.5675 0.3799 -1.3795 -0.0294

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