GENERAL INFO

Title: halauxifen_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244891
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: -1856.55981157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0469 -2.2936 -0.1766 2.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7875 -113.2123 -137.6894 5.6276 13.5664 -3.1438

JOB |

Energies

Energy Value Units
SCF Done: -1856.55981157 Eh
Zero-point correction 0.204524 Eh
Thermal correction to Energy 0.224208 Eh
Thermal correction to Enthalpy 0.225152 Eh
Thermal correction to Gibbs Free Energy 0.153762 Eh
Sum of electronic and zero-point Energies -1856.355288 Eh
Sum of electronic and thermal Energies -1856.335603 Eh
Sum of electronic and thermal Enthalpies -1856.334659 Eh
Sum of electronic and thermal Free Energies -1856.406049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0469 -2.2936 -0.1766 2.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7875 -113.2123 -137.6894 5.6276 13.5664 -3.1438

JOB |

Energies

Energy Value Units
SCF Done: -1856.55981157 Eh

Energy Value Units
HF -1856.5598116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0469 -2.2936 -0.1766 2.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7875 -113.2123 -137.6894 5.6276 13.5664 -3.1438

JOB |

Energies

Energy Value Units
SCF Done: -1856.55981157 Eh

Energy Value Units
HF -1856.5598116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0469 -2.2936 -0.1766 2.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7875 -113.2123 -137.6894 5.6276 13.5664 -3.1438

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.63702068 Eh

Energy Value Units
HF -1856.6370207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0216 -2.3486 -0.2871 2.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5079 -113.1329 -137.0120 5.1381 13.0177 -3.0334

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