GENERAL INFO

Title: Etofenprox_CONF312_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452638
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: -1195.55595248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0090 1.6737 1.7067 2.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5903 -171.3896 -169.0523 0.0362 -0.1441 -0.2184

JOB |

Energies

Energy Value Units
SCF Done: -1195.55595248 Eh
Zero-point correction 0.471929 Eh
Thermal correction to Energy 0.497838 Eh
Thermal correction to Enthalpy 0.498782 Eh
Thermal correction to Gibbs Free Energy 0.414625 Eh
Sum of electronic and zero-point Energies -1195.084023 Eh
Sum of electronic and thermal Energies -1195.058114 Eh
Sum of electronic and thermal Enthalpies -1195.057170 Eh
Sum of electronic and thermal Free Energies -1195.141328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0091 1.6737 1.7067 2.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5903 -171.3896 -169.0523 0.0362 -0.1441 -0.2184

JOB |

Energies

Energy Value Units
SCF Done: -1195.55595248 Eh

Energy Value Units
HF -1195.5559525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0091 1.6737 1.7067 2.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5903 -171.3896 -169.0523 0.0362 -0.1441 -0.2184

JOB |

Energies

Energy Value Units
SCF Done: -1195.55595248 Eh

Energy Value Units
HF -1195.5559525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0091 1.6737 1.7067 2.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5903 -171.3896 -169.0523 0.0362 -0.1441 -0.2184

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1195.64004450 Eh

Energy Value Units
HF -1195.6400445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9117 1.5839 1.5490 2.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1571 -170.9359 -168.6181 -0.0093 -0.2811 -0.3001

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