GENERAL INFO

Title: Prallethrin_RS_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452876
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H24O3
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: -964.391778067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2659 -2.6256 4.7350 5.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1642 -126.4784 -142.0778 -16.7782 0.2860 -2.6872

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Energies

Energy Value Units
SCF Done: -964.391778067 Eh
Zero-point correction 0.383508 Eh
Thermal correction to Energy 0.407585 Eh
Thermal correction to Enthalpy 0.408529 Eh
Thermal correction to Gibbs Free Energy 0.329206 Eh
Sum of electronic and zero-point Energies -964.008270 Eh
Sum of electronic and thermal Energies -963.984193 Eh
Sum of electronic and thermal Enthalpies -963.983249 Eh
Sum of electronic and thermal Free Energies -964.062572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2659 -2.6256 4.7350 5.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1642 -126.4784 -142.0778 -16.7782 0.2860 -2.6872

JOB |

Energies

Energy Value Units
SCF Done: -964.391778067 Eh

Energy Value Units
HF -964.3917781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2659 -2.6256 4.7350 5.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1642 -126.4784 -142.0778 -16.7782 0.2860 -2.6872

JOB |

Energies

Energy Value Units
SCF Done: -964.391778067 Eh

Energy Value Units
HF -964.3917781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2659 -2.6256 4.7350 5.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1642 -126.4784 -142.0778 -16.7782 0.2860 -2.6872

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -964.454652273 Eh

Energy Value Units
HF -964.4546523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2365 -2.6060 4.7582 5.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9330 -126.2565 -141.9422 -16.7181 0.2429 -2.6267

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