GENERAL INFO

Title: carfentrazone-ethyl_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365460
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14Cl2F3N3O3
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: -2190.36456286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9826 -0.6196 -2.1803 4.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1069 -160.4488 -170.1036 4.3747 1.6157 -0.7662

JOB |

Energies

Energy Value Units
SCF Done: -2190.36456286 Eh
Zero-point correction 0.285827 Eh
Thermal correction to Energy 0.311095 Eh
Thermal correction to Enthalpy 0.312039 Eh
Thermal correction to Gibbs Free Energy 0.227359 Eh
Sum of electronic and zero-point Energies -2190.078736 Eh
Sum of electronic and thermal Energies -2190.053468 Eh
Sum of electronic and thermal Enthalpies -2190.052524 Eh
Sum of electronic and thermal Free Energies -2190.137204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9826 -0.6196 -2.1803 4.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1069 -160.4488 -170.1036 4.3747 1.6157 -0.7662

JOB |

Energies

Energy Value Units
SCF Done: -2190.36456286 Eh

Energy Value Units
HF -2190.3645629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9826 -0.6196 -2.1803 4.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1069 -160.4488 -170.1036 4.3747 1.6157 -0.7662

JOB |

Energies

Energy Value Units
SCF Done: -2190.36456286 Eh

Energy Value Units
HF -2190.3645629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9826 -0.6196 -2.1803 4.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1069 -160.4488 -170.1036 4.3747 1.6157 -0.7662

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2190.45988760 Eh

Energy Value Units
HF -2190.4598876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1012 -0.6736 -2.1825 4.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6654 -159.8610 -169.2241 4.2702 1.7205 -0.9895

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