GENERAL INFO

Title: Empenthrin-EZ_CONF74_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452613
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: -852.212510171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2673 -0.6132 1.9401 2.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3533 -118.2093 -122.6266 0.4026 -1.2822 -0.0902

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Energies

Energy Value Units
SCF Done: -852.212510171 Eh
Zero-point correction 0.393849 Eh
Thermal correction to Energy 0.418156 Eh
Thermal correction to Enthalpy 0.419100 Eh
Thermal correction to Gibbs Free Energy 0.336212 Eh
Sum of electronic and zero-point Energies -851.818661 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 -851.876298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2673 -0.6132 1.9401 2.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3533 -118.2092 -122.6266 0.4026 -1.2822 -0.0902

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Energies

Energy Value Units
SCF Done: -852.212510171 Eh

Energy Value Units
HF -852.2125102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2673 -0.6132 1.9401 2.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3533 -118.2093 -122.6266 0.4026 -1.2822 -0.0902

JOB |

Energies

Energy Value Units
SCF Done: -852.212510171 Eh

Energy Value Units
HF -852.2125102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2673 -0.6132 1.9401 2.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3533 -118.2093 -122.6266 0.4026 -1.2822 -0.0902

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -852.268580014 Eh

Energy Value Units
HF -852.26858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2881 -0.5952 1.9698 2.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6737 -118.0930 -122.5667 0.3800 -1.3788 -0.0302

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