GENERAL INFO

Title: Empenthrin-EZ_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452611
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: -852.212873589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2180 -0.6946 2.0671 2.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8025 -118.1688 -123.3691 0.2575 -1.0408 0.3052

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Energies

Energy Value Units
SCF Done: -852.212873589 Eh
Zero-point correction 0.394030 Eh
Thermal correction to Energy 0.418213 Eh
Thermal correction to Enthalpy 0.419157 Eh
Thermal correction to Gibbs Free Energy 0.337852 Eh
Sum of electronic and zero-point Energies -851.818844 Eh
Sum of electronic and thermal Energies -851.794661 Eh
Sum of electronic and thermal Enthalpies -851.793717 Eh
Sum of electronic and thermal Free Energies -851.875022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2180 -0.6945 2.0671 2.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8025 -118.1688 -123.3691 0.2575 -1.0408 0.3052

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Energies

Energy Value Units
SCF Done: -852.212873589 Eh

Energy Value Units
HF -852.2128736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2180 -0.6946 2.0671 2.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8025 -118.1688 -123.3691 0.2575 -1.0408 0.3052

JOB |

Energies

Energy Value Units
SCF Done: -852.212873589 Eh

Energy Value Units
HF -852.2128736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2180 -0.6945 2.0671 2.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8025 -118.1688 -123.3691 0.2575 -1.0408 0.3052

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -852.268933637 Eh

Energy Value Units
HF -852.2689336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2253 -0.6660 2.0918 2.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9915 -118.0902 -123.3062 0.2418 -1.1111 0.3473

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