GENERAL INFO

Title: Prallethrin_RS_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452880
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -964.384719943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8249 -2.4820 5.5355 6.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7077 -124.2016 -142.4758 -17.3463 2.9048 -5.2674

JOB |

Energies

Energy Value Units
SCF Done: -964.384719943 Eh
Zero-point correction 0.383253 Eh
Thermal correction to Energy 0.407361 Eh
Thermal correction to Enthalpy 0.408305 Eh
Thermal correction to Gibbs Free Energy 0.328931 Eh
Sum of electronic and zero-point Energies -964.001467 Eh
Sum of electronic and thermal Energies -963.977359 Eh
Sum of electronic and thermal Enthalpies -963.976415 Eh
Sum of electronic and thermal Free Energies -964.055789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8249 -2.4820 5.5355 6.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7077 -124.2016 -142.4758 -17.3463 2.9048 -5.2674

JOB |

Energies

Energy Value Units
SCF Done: -964.384719943 Eh

Energy Value Units
HF -964.3847199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8249 -2.4820 5.5355 6.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7077 -124.2016 -142.4758 -17.3463 2.9048 -5.2674

JOB |

Energies

Energy Value Units
SCF Done: -964.384719943 Eh

Energy Value Units
HF -964.3847199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8249 -2.4820 5.5355 6.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7077 -124.2016 -142.4758 -17.3463 2.9048 -5.2674

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -964.447401672 Eh

Energy Value Units
HF -964.4474017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7917 -2.4680 5.5721 6.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4891 -123.9837 -142.3484 -17.3334 2.8570 -5.2153

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