GENERAL INFO

Title: halauxifen_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378106
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9Cl2FN2O3
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: -1856.55941591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1693 3.1894 -2.5345 4.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7576 -110.2633 -140.8686 -1.7614 -0.6303 0.7613

JOB |

Energies

Energy Value Units
SCF Done: -1856.55941591 Eh
Zero-point correction 0.204560 Eh
Thermal correction to Energy 0.224214 Eh
Thermal correction to Enthalpy 0.225158 Eh
Thermal correction to Gibbs Free Energy 0.153938 Eh
Sum of electronic and zero-point Energies -1856.354856 Eh
Sum of electronic and thermal Energies -1856.335202 Eh
Sum of electronic and thermal Enthalpies -1856.334258 Eh
Sum of electronic and thermal Free Energies -1856.405478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1693 3.1894 -2.5345 4.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7576 -110.2633 -140.8686 -1.7614 -0.6303 0.7613

JOB |

Energies

Energy Value Units
SCF Done: -1856.55941590 Eh

Energy Value Units
HF -1856.5594159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1693 3.1894 -2.5345 4.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7576 -110.2633 -140.8686 -1.7614 -0.6303 0.7613

JOB |

Energies

Energy Value Units
SCF Done: -1856.55941591 Eh

Energy Value Units
HF -1856.5594159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1693 3.1894 -2.5345 4.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7576 -110.2633 -140.8686 -1.7614 -0.6303 0.7613

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.63663421 Eh

Energy Value Units
HF -1856.6366342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2304 3.1760 -2.3968 3.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5546 -110.4469 -139.8961 -1.6326 0.0097 0.9620

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