GENERAL INFO

Title: carfentrazone-ethyl_CONF55_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365456
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: -2190.36418680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5934 -1.3101 1.0339 3.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0435 -164.0570 -164.6234 2.9130 -7.7542 7.3723

JOB |

Energies

Energy Value Units
SCF Done: -2190.36418680 Eh
Zero-point correction 0.285628 Eh
Thermal correction to Energy 0.311064 Eh
Thermal correction to Enthalpy 0.312008 Eh
Thermal correction to Gibbs Free Energy 0.225275 Eh
Sum of electronic and zero-point Energies -2190.078558 Eh
Sum of electronic and thermal Energies -2190.053123 Eh
Sum of electronic and thermal Enthalpies -2190.052179 Eh
Sum of electronic and thermal Free Energies -2190.138912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5934 -1.3101 1.0339 3.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0435 -164.0570 -164.6234 2.9130 -7.7542 7.3723

JOB |

Energies

Energy Value Units
SCF Done: -2190.36418680 Eh

Energy Value Units
HF -2190.3641868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5934 -1.3101 1.0339 3.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0435 -164.0570 -164.6234 2.9130 -7.7542 7.3723

JOB |

Energies

Energy Value Units
SCF Done: -2190.36418680 Eh

Energy Value Units
HF -2190.3641868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5934 -1.3101 1.0339 3.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0435 -164.0570 -164.6234 2.9130 -7.7542 7.3723

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2190.45940274 Eh

Energy Value Units
HF -2190.4594027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6896 -1.3385 1.0502 3.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5466 -163.4654 -163.7498 2.7645 -7.7113 7.1706

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