GENERAL INFO

Title: Prallethrin_RR_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452867
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: -964.384263393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8465 5.6158 1.3561 7.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6668 -132.9657 -129.2118 -20.6814 4.3814 -7.9731

JOB |

Energies

Energy Value Units
SCF Done: -964.384263393 Eh
Zero-point correction 0.383086 Eh
Thermal correction to Energy 0.407463 Eh
Thermal correction to Enthalpy 0.408407 Eh
Thermal correction to Gibbs Free Energy 0.326453 Eh
Sum of electronic and zero-point Energies -964.001177 Eh
Sum of electronic and thermal Energies -963.976800 Eh
Sum of electronic and thermal Enthalpies -963.975856 Eh
Sum of electronic and thermal Free Energies -964.057810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8465 5.6158 1.3561 7.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6668 -132.9657 -129.2118 -20.6814 4.3814 -7.9731

JOB |

Energies

Energy Value Units
SCF Done: -964.384263393 Eh

Energy Value Units
HF -964.3842634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8465 5.6158 1.3561 7.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6668 -132.9657 -129.2118 -20.6814 4.3814 -7.9731

JOB |

Energies

Energy Value Units
SCF Done: -964.384263393 Eh

Energy Value Units
HF -964.3842634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8465 5.6158 1.3561 7.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6668 -132.9657 -129.2118 -20.6814 4.3814 -7.9731

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -964.447086769 Eh

Energy Value Units
HF -964.4470868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7708 5.6404 1.3910 7.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3943 -132.8422 -129.1095 -20.7345 4.3197 -8.0082

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