GENERAL INFO

Title: pyraflufen-ethyl_CONF96_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365265
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13Cl2F3N2O4
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: -2210.17402944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7720 1.1658 0.1900 1.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5021 -167.7731 -154.5249 -2.5342 -6.7090 -2.1530

JOB |

Energies

Energy Value Units
SCF Done: -2210.17402944 Eh
Zero-point correction 0.272886 Eh
Thermal correction to Energy 0.298380 Eh
Thermal correction to Enthalpy 0.299325 Eh
Thermal correction to Gibbs Free Energy 0.212102 Eh
Sum of electronic and zero-point Energies -2209.901144 Eh
Sum of electronic and thermal Energies -2209.875649 Eh
Sum of electronic and thermal Enthalpies -2209.874705 Eh
Sum of electronic and thermal Free Energies -2209.961928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7720 1.1658 0.1900 1.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5021 -167.7731 -154.5249 -2.5342 -6.7090 -2.1530

JOB |

Energies

Energy Value Units
SCF Done: -2210.17402944 Eh

Energy Value Units
HF -2210.1740294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7720 1.1658 0.1900 1.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5021 -167.7731 -154.5249 -2.5342 -6.7090 -2.1530

JOB |

Energies

Energy Value Units
SCF Done: -2210.17402944 Eh

Energy Value Units
HF -2210.1740294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7720 1.1658 0.1900 1.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5021 -167.7731 -154.5249 -2.5342 -6.7090 -2.1530

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2210.27583490 Eh

Energy Value Units
HF -2210.2758349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8123 1.0901 0.1533 1.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7834 -167.2288 -154.1680 -2.2224 -6.5968 -1.8577

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