GENERAL INFO

Title: Prallethrin_RR_CONF47_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452856
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: -964.369095211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3641 1.3934 -0.1138 4.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8185 -128.8737 -134.7388 8.0121 8.8801 -1.0958

JOB |

Energies

Energy Value Units
SCF Done: -964.369095212 Eh
Zero-point correction 0.383846 Eh
Thermal correction to Energy 0.408358 Eh
Thermal correction to Enthalpy 0.409302 Eh
Thermal correction to Gibbs Free Energy 0.326342 Eh
Sum of electronic and zero-point Energies -963.985250 Eh
Sum of electronic and thermal Energies -963.960737 Eh
Sum of electronic and thermal Enthalpies -963.959793 Eh
Sum of electronic and thermal Free Energies -964.042753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3641 1.3934 -0.1138 4.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8185 -128.8737 -134.7388 8.0121 8.8801 -1.0958

JOB |

Energies

Energy Value Units
SCF Done: -964.369095212 Eh

Energy Value Units
HF -964.3690952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3641 1.3934 -0.1138 4.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8185 -128.8737 -134.7388 8.0121 8.8801 -1.0958

JOB |

Energies

Energy Value Units
SCF Done: -964.369095212 Eh

Energy Value Units
HF -964.3690952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3641 1.3934 -0.1138 4.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8185 -128.8737 -134.7388 8.0121 8.8801 -1.0958

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -964.433216564 Eh

Energy Value Units
HF -964.4332166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3176 1.3675 -0.1417 4.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4277 -128.8307 -134.5358 7.9107 8.6748 -1.0521

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