GENERAL INFO

Title: fluroxypyr_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244898
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H5Cl2FN2O3
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: -1625.46334028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3350 2.9471 1.2974 3.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1257 -105.7834 -93.5385 0.3386 1.6594 -1.2994

JOB |

Energies

Energy Value Units
SCF Done: -1625.46334028 Eh
Zero-point correction 0.125629 Eh
Thermal correction to Energy 0.139895 Eh
Thermal correction to Enthalpy 0.140839 Eh
Thermal correction to Gibbs Free Energy 0.082658 Eh
Sum of electronic and zero-point Energies -1625.337711 Eh
Sum of electronic and thermal Energies -1625.323445 Eh
Sum of electronic and thermal Enthalpies -1625.322501 Eh
Sum of electronic and thermal Free Energies -1625.380682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3350 2.9471 1.2974 3.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1258 -105.7834 -93.5385 0.3386 1.6594 -1.2994

JOB |

Energies

Energy Value Units
SCF Done: -1625.46334028 Eh

Energy Value Units
HF -1625.4633403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3350 2.9471 1.2974 3.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1257 -105.7834 -93.5385 0.3386 1.6594 -1.2994

JOB |

Energies

Energy Value Units
SCF Done: -1625.46334028 Eh

Energy Value Units
HF -1625.4633403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3350 2.9471 1.2974 3.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1257 -105.7834 -93.5385 0.3386 1.6594 -1.2994

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.52528221 Eh

Energy Value Units
HF -1625.5252822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2808 2.8738 1.2360 3.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4683 -104.9062 -93.0862 -0.0872 1.5088 -1.2533

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