GENERAL INFO

Title: Allethrin_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452281
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

JOB |

Energies

Energy Value Units
SCF Done: -965.648807910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4665 -3.8332 0.9068 5.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1185 -139.0686 -135.2923 22.7839 5.9736 -6.9603

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Energies

Energy Value Units
SCF Done: -965.648807910 Eh
Zero-point correction 0.406787 Eh
Thermal correction to Energy 0.431442 Eh
Thermal correction to Enthalpy 0.432386 Eh
Thermal correction to Gibbs Free Energy 0.349270 Eh
Sum of electronic and zero-point Energies -965.242021 Eh
Sum of electronic and thermal Energies -965.217366 Eh
Sum of electronic and thermal Enthalpies -965.216422 Eh
Sum of electronic and thermal Free Energies -965.299538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4665 -3.8333 0.9068 5.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1185 -139.0686 -135.2923 22.7839 5.9736 -6.9603

JOB |

Energies

Energy Value Units
SCF Done: -965.648807910 Eh

Energy Value Units
HF -965.6488079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4665 -3.8332 0.9068 5.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1185 -139.0686 -135.2923 22.7839 5.9736 -6.9603

JOB |

Energies

Energy Value Units
SCF Done: -965.648807910 Eh

Energy Value Units
HF -965.6488079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4665 -3.8332 0.9068 5.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1185 -139.0686 -135.2923 22.7839 5.9736 -6.9603

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.711928784 Eh

Energy Value Units
HF -965.7119288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4144 -3.7999 0.9522 5.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0328 -138.9247 -135.0638 22.5277 5.7992 -6.9137

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