GENERAL INFO

Title: Empenthrin-EZ_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452614
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: -852.212509925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2672 -0.6146 1.9401 2.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3536 -118.2094 -122.6264 0.4037 -1.2815 -0.0890

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Energies

Energy Value Units
SCF Done: -852.212509925 Eh
Zero-point correction 0.393848 Eh
Thermal correction to Energy 0.418157 Eh
Thermal correction to Enthalpy 0.419101 Eh
Thermal correction to Gibbs Free Energy 0.336175 Eh
Sum of electronic and zero-point Energies -851.818662 Eh
Sum of electronic and thermal Energies -851.794353 Eh
Sum of electronic and thermal Enthalpies -851.793409 Eh
Sum of electronic and thermal Free Energies -851.876335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2672 -0.6146 1.9401 2.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3535 -118.2094 -122.6264 0.4037 -1.2815 -0.0890

JOB |

Energies

Energy Value Units
SCF Done: -852.212509925 Eh

Energy Value Units
HF -852.2125099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2672 -0.6146 1.9401 2.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3536 -118.2095 -122.6264 0.4037 -1.2815 -0.0890

JOB |

Energies

Energy Value Units
SCF Done: -852.212509925 Eh

Energy Value Units
HF -852.2125099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2672 -0.6146 1.9401 2.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3536 -118.2095 -122.6264 0.4037 -1.2815 -0.0890

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -852.268579889 Eh

Energy Value Units
HF -852.2685799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2880 -0.5966 1.9697 2.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6739 -118.0932 -122.5666 0.3813 -1.3781 -0.0290

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