GENERAL INFO

Title: halauxifen_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378104
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1856.58462408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0892 -2.8863 -1.1172 3.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4306 -108.3418 -136.3666 9.1641 18.3350 -1.9035

JOB |

Energies

Energy Value Units
SCF Done: -1856.58462408 Eh
Zero-point correction 0.203938 Eh
Thermal correction to Energy 0.223584 Eh
Thermal correction to Enthalpy 0.224528 Eh
Thermal correction to Gibbs Free Energy 0.154049 Eh
Sum of electronic and zero-point Energies -1856.380686 Eh
Sum of electronic and thermal Energies -1856.361040 Eh
Sum of electronic and thermal Enthalpies -1856.360096 Eh
Sum of electronic and thermal Free Energies -1856.430575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0892 -2.8863 -1.1172 3.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4306 -108.3418 -136.3666 9.1641 18.3350 -1.9035

JOB |

Energies

Energy Value Units
SCF Done: -1856.58462408 Eh

Energy Value Units
HF -1856.5846241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0892 -2.8863 -1.1172 3.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4306 -108.3418 -136.3666 9.1641 18.3350 -1.9035

JOB |

Energies

Energy Value Units
SCF Done: -1856.58462408 Eh

Energy Value Units
HF -1856.5846241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0892 -2.8863 -1.1172 3.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4306 -108.3418 -136.3666 9.1641 18.3350 -1.9035

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.65990628 Eh

Energy Value Units
HF -1856.6599063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 -3.0089 -1.2109 3.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3947 -108.0662 -135.8121 8.6005 18.0062 -1.8458

Report data Creative Commons License
This HTML file Creative Commons License