GENERAL INFO

Title: pyraflufen-ethyl_CONF71_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365268
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: -2210.17414680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3867 1.9219 0.9763 2.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9795 -161.1058 -160.2168 -0.9816 0.4483 4.1226

JOB |

Energies

Energy Value Units
SCF Done: -2210.17414680 Eh
Zero-point correction 0.272950 Eh
Thermal correction to Energy 0.298404 Eh
Thermal correction to Enthalpy 0.299349 Eh
Thermal correction to Gibbs Free Energy 0.212712 Eh
Sum of electronic and zero-point Energies -2209.901196 Eh
Sum of electronic and thermal Energies -2209.875742 Eh
Sum of electronic and thermal Enthalpies -2209.874798 Eh
Sum of electronic and thermal Free Energies -2209.961435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3867 1.9219 0.9763 2.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9795 -161.1058 -160.2168 -0.9816 0.4483 4.1226

JOB |

Energies

Energy Value Units
SCF Done: -2210.17414680 Eh

Energy Value Units
HF -2210.1741468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3867 1.9219 0.9763 2.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9795 -161.1058 -160.2168 -0.9816 0.4483 4.1226

JOB |

Energies

Energy Value Units
SCF Done: -2210.17414680 Eh

Energy Value Units
HF -2210.1741468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3867 1.9219 0.9763 2.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9795 -161.1058 -160.2168 -0.9816 0.4483 4.1226

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2210.27592979 Eh

Energy Value Units
HF -2210.2759298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4335 1.8434 0.9544 2.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3109 -161.0580 -159.4183 -0.5198 0.3315 4.0886

Report data Creative Commons License
This HTML file Creative Commons License