GENERAL INFO

Title: Prallethrin_RS_CONF50_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452873
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

JOB |

Energies

Energy Value Units
SCF Done: -964.368111666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0911 1.3982 -0.5671 3.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1012 -129.4081 -134.3175 -6.7713 13.7665 2.4727

JOB |

Energies

Energy Value Units
SCF Done: -964.368111666 Eh
Zero-point correction 0.384209 Eh
Thermal correction to Energy 0.408365 Eh
Thermal correction to Enthalpy 0.409309 Eh
Thermal correction to Gibbs Free Energy 0.328948 Eh
Sum of electronic and zero-point Energies -963.983903 Eh
Sum of electronic and thermal Energies -963.959746 Eh
Sum of electronic and thermal Enthalpies -963.958802 Eh
Sum of electronic and thermal Free Energies -964.039164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0911 1.3982 -0.5671 3.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1012 -129.4081 -134.3175 -6.7713 13.7665 2.4727

JOB |

Energies

Energy Value Units
SCF Done: -964.368111666 Eh

Energy Value Units
HF -964.3681117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0911 1.3982 -0.5671 3.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1012 -129.4081 -134.3175 -6.7713 13.7665 2.4727

JOB |

Energies

Energy Value Units
SCF Done: -964.368111666 Eh

Energy Value Units
HF -964.3681117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0911 1.3982 -0.5671 3.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1012 -129.4081 -134.3175 -6.7713 13.7665 2.4727

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -964.432111003 Eh

Energy Value Units
HF -964.432111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0583 1.3755 -0.5258 3.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7187 -129.3239 -134.0647 -6.6752 13.5616 2.4137

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