GENERAL INFO

Title: Prallethrin_RS_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452877
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

JOB |

Energies

Energy Value Units
SCF Done: -964.390431077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6781 2.5406 -1.8560 6.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4553 -130.2117 -130.7329 17.4683 8.8210 -2.4413

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Energies

Energy Value Units
SCF Done: -964.390431077 Eh
Zero-point correction 0.383311 Eh
Thermal correction to Energy 0.407524 Eh
Thermal correction to Enthalpy 0.408468 Eh
Thermal correction to Gibbs Free Energy 0.327657 Eh
Sum of electronic and zero-point Energies -964.007120 Eh
Sum of electronic and thermal Energies -963.982907 Eh
Sum of electronic and thermal Enthalpies -963.981963 Eh
Sum of electronic and thermal Free Energies -964.062775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6781 2.5406 -1.8560 6.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4553 -130.2117 -130.7329 17.4683 8.8210 -2.4413

JOB |

Energies

Energy Value Units
SCF Done: -964.390431077 Eh

Energy Value Units
HF -964.3904311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6781 2.5406 -1.8560 6.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4553 -130.2117 -130.7329 17.4683 8.8210 -2.4413

JOB |

Energies

Energy Value Units
SCF Done: -964.390431077 Eh

Energy Value Units
HF -964.3904311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6781 2.5406 -1.8560 6.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4553 -130.2117 -130.7329 17.4683 8.8210 -2.4413

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -964.453366045 Eh

Energy Value Units
HF -964.453366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6354 2.4944 -1.8991 6.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0647 -130.1554 -130.5595 17.2990 8.7376 -2.3653

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