GENERAL INFO

Title: Allethrin_CONF186_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452278
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: -965.649109381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4622 4.8318 3.8044 6.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5779 -138.3884 -139.5312 22.9002 5.5918 -4.0881

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Energies

Energy Value Units
SCF Done: -965.649109381 Eh
Zero-point correction 0.406732 Eh
Thermal correction to Energy 0.431455 Eh
Thermal correction to Enthalpy 0.432399 Eh
Thermal correction to Gibbs Free Energy 0.349205 Eh
Sum of electronic and zero-point Energies -965.242377 Eh
Sum of electronic and thermal Energies -965.217654 Eh
Sum of electronic and thermal Enthalpies -965.216710 Eh
Sum of electronic and thermal Free Energies -965.299905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4622 4.8318 3.8044 6.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5779 -138.3884 -139.5312 22.9002 5.5918 -4.0881

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Energies

Energy Value Units
SCF Done: -965.649109381 Eh

Energy Value Units
HF -965.6491094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4622 4.8318 3.8044 6.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5779 -138.3884 -139.5312 22.9002 5.5918 -4.0881

JOB |

Energies

Energy Value Units
SCF Done: -965.649109381 Eh

Energy Value Units
HF -965.6491094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4622 4.8318 3.8044 6.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5779 -138.3884 -139.5312 22.9002 5.5918 -4.0881

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.712124742 Eh

Energy Value Units
HF -965.7121247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3962 4.8137 3.8291 6.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3871 -138.1943 -139.4788 22.7237 5.6007 -3.9955

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