GENERAL INFO

Title: carfentrazone-ethyl_CONF115_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365459
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: -2190.36299468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7910 -0.6297 1.9725 2.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6567 -171.7841 -161.0187 17.2745 2.0756 -4.7813

JOB |

Energies

Energy Value Units
SCF Done: -2190.36299468 Eh
Zero-point correction 0.285416 Eh
Thermal correction to Energy 0.310835 Eh
Thermal correction to Enthalpy 0.311779 Eh
Thermal correction to Gibbs Free Energy 0.226077 Eh
Sum of electronic and zero-point Energies -2190.077578 Eh
Sum of electronic and thermal Energies -2190.052160 Eh
Sum of electronic and thermal Enthalpies -2190.051216 Eh
Sum of electronic and thermal Free Energies -2190.136918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7910 -0.6297 1.9725 2.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6567 -171.7841 -161.0187 17.2745 2.0756 -4.7813

JOB |

Energies

Energy Value Units
SCF Done: -2190.36299468 Eh

Energy Value Units
HF -2190.3629947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7910 -0.6297 1.9725 2.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6567 -171.7841 -161.0187 17.2745 2.0756 -4.7813

JOB |

Energies

Energy Value Units
SCF Done: -2190.36299468 Eh

Energy Value Units
HF -2190.3629947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7910 -0.6297 1.9725 2.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6567 -171.7841 -161.0187 17.2745 2.0756 -4.7813

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2190.45852418 Eh

Energy Value Units
HF -2190.4585242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8713 -0.6206 1.9934 2.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3430 -171.0705 -160.1828 17.2117 2.0755 -4.5445

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