GENERAL INFO

Title: Etofenprox_CONF52_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452639
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C25H28O3
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: -1195.55578874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1737 0.7828 -0.1509 1.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9096 -169.2165 -160.8617 6.8439 5.3605 2.5141

JOB |

Energies

Energy Value Units
SCF Done: -1195.55578874 Eh
Zero-point correction 0.471706 Eh
Thermal correction to Energy 0.497666 Eh
Thermal correction to Enthalpy 0.498610 Eh
Thermal correction to Gibbs Free Energy 0.414614 Eh
Sum of electronic and zero-point Energies -1195.084083 Eh
Sum of electronic and thermal Energies -1195.058123 Eh
Sum of electronic and thermal Enthalpies -1195.057178 Eh
Sum of electronic and thermal Free Energies -1195.141175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1737 0.7828 -0.1509 1.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9096 -169.2165 -160.8617 6.8439 5.3605 2.5141

JOB |

Energies

Energy Value Units
SCF Done: -1195.55578874 Eh

Energy Value Units
HF -1195.5557887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1737 0.7828 -0.1509 1.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9096 -169.2165 -160.8617 6.8439 5.3605 2.5141

JOB |

Energies

Energy Value Units
SCF Done: -1195.55578874 Eh

Energy Value Units
HF -1195.5557887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1737 0.7828 -0.1509 1.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9096 -169.2165 -160.8617 6.8439 5.3605 2.5141

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1195.63957794 Eh

Energy Value Units
HF -1195.6395779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0782 0.7072 -0.2133 1.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0147 -168.9514 -160.9379 6.5316 5.2384 2.3505

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