GENERAL INFO

Title: Bioallethrin_S_CONF224_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452383
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H26O3
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: -965.649271599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8449 -5.3532 1.0324 6.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2921 -138.0787 -132.5942 -20.4781 -4.5067 5.7257

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Energies

Energy Value Units
SCF Done: -965.649271599 Eh
Zero-point correction 0.406599 Eh
Thermal correction to Energy 0.431355 Eh
Thermal correction to Enthalpy 0.432300 Eh
Thermal correction to Gibbs Free Energy 0.349017 Eh
Sum of electronic and zero-point Energies -965.242673 Eh
Sum of electronic and thermal Energies -965.217916 Eh
Sum of electronic and thermal Enthalpies -965.216972 Eh
Sum of electronic and thermal Free Energies -965.300255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8449 -5.3532 1.0324 6.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2921 -138.0787 -132.5942 -20.4780 -4.5067 5.7257

JOB |

Energies

Energy Value Units
SCF Done: -965.649271599 Eh

Energy Value Units
HF -965.6492716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8449 -5.3532 1.0324 6.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2921 -138.0787 -132.5942 -20.4781 -4.5067 5.7257

JOB |

Energies

Energy Value Units
SCF Done: -965.649271599 Eh

Energy Value Units
HF -965.6492716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8449 -5.3532 1.0324 6.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2921 -138.0787 -132.5942 -20.4781 -4.5067 5.7257

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.712309242 Eh

Energy Value Units
HF -965.7123092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7754 -5.3673 1.0544 6.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0782 -137.9367 -132.4932 -20.4741 -4.4837 5.7895

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