GENERAL INFO

Title: Esfenvalerate_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452621
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C25H22ClNO3
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: -1706.93990416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7388 1.5651 -1.0579 2.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8050 -182.8573 -187.7403 -6.0268 4.2491 11.3280

JOB |

Energies

Energy Value Units
SCF Done: -1706.93990416 Eh
Zero-point correction 0.409954 Eh
Thermal correction to Energy 0.437136 Eh
Thermal correction to Enthalpy 0.438080 Eh
Thermal correction to Gibbs Free Energy 0.349608 Eh
Sum of electronic and zero-point Energies -1706.529950 Eh
Sum of electronic and thermal Energies -1706.502769 Eh
Sum of electronic and thermal Enthalpies -1706.501824 Eh
Sum of electronic and thermal Free Energies -1706.590296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7388 1.5651 -1.0579 2.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8050 -182.8573 -187.7403 -6.0268 4.2491 11.3280

JOB |

Energies

Energy Value Units
SCF Done: -1706.93990416 Eh

Energy Value Units
HF -1706.9399042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7388 1.5651 -1.0579 2.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8050 -182.8573 -187.7403 -6.0268 4.2491 11.3280

JOB |

Energies

Energy Value Units
SCF Done: -1706.93990416 Eh

Energy Value Units
HF -1706.9399042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7388 1.5651 -1.0579 2.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8050 -182.8573 -187.7403 -6.0268 4.2491 11.3280

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1707.03188946 Eh

Energy Value Units
HF -1707.0318895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6804 1.6342 -1.1039 2.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2933 -182.6322 -187.6012 -6.3704 3.9546 11.3588

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