GENERAL INFO

Title: Prallethrin_RR_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452855
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: -964.369174150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1261 1.1093 0.5941 4.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8319 -128.0585 -134.7339 3.3596 12.0467 0.2867

JOB |

Energies

Energy Value Units
SCF Done: -964.369174150 Eh
Zero-point correction 0.383905 Eh
Thermal correction to Energy 0.408390 Eh
Thermal correction to Enthalpy 0.409334 Eh
Thermal correction to Gibbs Free Energy 0.326517 Eh
Sum of electronic and zero-point Energies -963.985269 Eh
Sum of electronic and thermal Energies -963.960784 Eh
Sum of electronic and thermal Enthalpies -963.959840 Eh
Sum of electronic and thermal Free Energies -964.042657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1261 1.1093 0.5941 4.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8319 -128.0585 -134.7339 3.3597 12.0467 0.2867

JOB |

Energies

Energy Value Units
SCF Done: -964.369174150 Eh

Energy Value Units
HF -964.3691741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1261 1.1093 0.5941 4.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8319 -128.0585 -134.7339 3.3597 12.0467 0.2867

JOB |

Energies

Energy Value Units
SCF Done: -964.369174150 Eh

Energy Value Units
HF -964.3691741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1261 1.1093 0.5941 4.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8319 -128.0586 -134.7339 3.3596 12.0467 0.2867

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -964.433322084 Eh

Energy Value Units
HF -964.4333221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0777 1.0931 0.5633 4.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4256 -128.0773 -134.4923 3.3690 11.8138 0.3336

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