GENERAL INFO

Title: halauxifen_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244888
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: -1856.55981161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0543 2.2998 -0.1915 2.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8057 -113.1980 -137.6695 5.6320 -13.6018 3.0952

JOB |

Energies

Energy Value Units
SCF Done: -1856.55981161 Eh
Zero-point correction 0.204514 Eh
Thermal correction to Energy 0.224206 Eh
Thermal correction to Enthalpy 0.225150 Eh
Thermal correction to Gibbs Free Energy 0.153757 Eh
Sum of electronic and zero-point Energies -1856.355298 Eh
Sum of electronic and thermal Energies -1856.335606 Eh
Sum of electronic and thermal Enthalpies -1856.334662 Eh
Sum of electronic and thermal Free Energies -1856.406055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0543 2.2998 -0.1915 2.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8057 -113.1980 -137.6695 5.6320 -13.6018 3.0952

JOB |

Energies

Energy Value Units
SCF Done: -1856.55981161 Eh

Energy Value Units
HF -1856.5598116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0543 2.2998 -0.1915 2.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8057 -113.1980 -137.6695 5.6320 -13.6018 3.0952

JOB |

Energies

Energy Value Units
SCF Done: -1856.55981161 Eh

Energy Value Units
HF -1856.5598116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0543 2.2998 -0.1915 2.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8057 -113.1980 -137.6695 5.6320 -13.6018 3.0952

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.63702252 Eh

Energy Value Units
HF -1856.6370225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0143 2.3547 -0.3012 2.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5245 -113.1189 -136.9936 5.1421 -13.0526 2.9867

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