GENERAL INFO

Title: pyraflufen-ethyl_CONF227_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286360
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: -2210.17380729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2272 1.9563 0.5710 2.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2660 -163.7669 -157.4732 -0.8409 -3.1468 9.3950

JOB |

Energies

Energy Value Units
SCF Done: -2210.17380729 Eh
Zero-point correction 0.272898 Eh
Thermal correction to Energy 0.298407 Eh
Thermal correction to Enthalpy 0.299351 Eh
Thermal correction to Gibbs Free Energy 0.212331 Eh
Sum of electronic and zero-point Energies -2209.900909 Eh
Sum of electronic and thermal Energies -2209.875400 Eh
Sum of electronic and thermal Enthalpies -2209.874456 Eh
Sum of electronic and thermal Free Energies -2209.961477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2272 1.9563 0.5710 2.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2660 -163.7669 -157.4732 -0.8409 -3.1468 9.3950

JOB |

Energies

Energy Value Units
SCF Done: -2210.17380729 Eh

Energy Value Units
HF -2210.1738073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2272 1.9563 0.5710 2.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2660 -163.7669 -157.4732 -0.8409 -3.1468 9.3950

JOB |

Energies

Energy Value Units
SCF Done: -2210.17380729 Eh

Energy Value Units
HF -2210.1738073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2272 1.9563 0.5710 2.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2660 -163.7669 -157.4732 -0.8409 -3.1468 9.3950

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2210.27566114 Eh

Energy Value Units
HF -2210.2756611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2752 1.8590 0.6329 1.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5329 -163.5871 -156.7879 -0.5186 -2.7471 8.9941

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