GENERAL INFO

Title: Prallethrin_RR_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452858
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: -964.369174139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1266 1.1091 0.5938 4.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8338 -128.0596 -134.7323 3.3588 12.0425 0.2872

JOB |

Energies

Energy Value Units
SCF Done: -964.369174139 Eh
Zero-point correction 0.383907 Eh
Thermal correction to Energy 0.408389 Eh
Thermal correction to Enthalpy 0.409334 Eh
Thermal correction to Gibbs Free Energy 0.326529 Eh
Sum of electronic and zero-point Energies -963.985268 Eh
Sum of electronic and thermal Energies -963.960785 Eh
Sum of electronic and thermal Enthalpies -963.959841 Eh
Sum of electronic and thermal Free Energies -964.042645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1266 1.1091 0.5938 4.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8338 -128.0596 -134.7323 3.3588 12.0425 0.2872

JOB |

Energies

Energy Value Units
SCF Done: -964.369174139 Eh

Energy Value Units
HF -964.3691741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1266 1.1091 0.5938 4.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8338 -128.0596 -134.7323 3.3588 12.0425 0.2872

JOB |

Energies

Energy Value Units
SCF Done: -964.369174139 Eh

Energy Value Units
HF -964.3691741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1266 1.1091 0.5938 4.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8338 -128.0596 -134.7323 3.3588 12.0425 0.2872

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -964.433321865 Eh

Energy Value Units
HF -964.4333219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0782 1.0928 0.5629 4.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4276 -128.0782 -134.4907 3.3680 11.8098 0.3341

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