GENERAL INFO

Title: Prallethrin_RS_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452872
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: -964.368111645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0912 1.3981 -0.5671 3.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0996 -129.4089 -134.3184 -6.7738 13.7656 2.4738

JOB |

Energies

Energy Value Units
SCF Done: -964.368111645 Eh
Zero-point correction 0.384208 Eh
Thermal correction to Energy 0.408365 Eh
Thermal correction to Enthalpy 0.409309 Eh
Thermal correction to Gibbs Free Energy 0.328940 Eh
Sum of electronic and zero-point Energies -963.983903 Eh
Sum of electronic and thermal Energies -963.959747 Eh
Sum of electronic and thermal Enthalpies -963.958802 Eh
Sum of electronic and thermal Free Energies -964.039171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0912 1.3981 -0.5671 3.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0996 -129.4089 -134.3184 -6.7738 13.7656 2.4738

JOB |

Energies

Energy Value Units
SCF Done: -964.368111645 Eh

Energy Value Units
HF -964.3681116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0912 1.3981 -0.5671 3.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0997 -129.4089 -134.3184 -6.7738 13.7656 2.4738

JOB |

Energies

Energy Value Units
SCF Done: -964.368111645 Eh

Energy Value Units
HF -964.3681116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0912 1.3981 -0.5671 3.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0997 -129.4089 -134.3184 -6.7738 13.7656 2.4738

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -964.432110675 Eh

Energy Value Units
HF -964.4321107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0584 1.3753 -0.5259 3.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7171 -129.3247 -134.0657 -6.6776 13.5607 2.4148

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