GENERAL INFO

Title: chlozolinate_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270746
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2NO5
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: -1853.69235815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0920 1.5750 0.0254 1.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9777 -125.6126 -151.5828 5.4792 7.5227 12.7865

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Energies

Energy Value Units
SCF Done: -1853.69235815 Eh
Zero-point correction 0.226355 Eh
Thermal correction to Energy 0.246406 Eh
Thermal correction to Enthalpy 0.247351 Eh
Thermal correction to Gibbs Free Energy 0.174214 Eh
Sum of electronic and zero-point Energies -1853.466003 Eh
Sum of electronic and thermal Energies -1853.445952 Eh
Sum of electronic and thermal Enthalpies -1853.445008 Eh
Sum of electronic and thermal Free Energies -1853.518144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0920 1.5750 0.0254 1.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9777 -125.6126 -151.5828 5.4792 7.5227 12.7865

JOB |

Energies

Energy Value Units
SCF Done: -1853.69235815 Eh

Energy Value Units
HF -1853.6923582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0920 1.5750 0.0254 1.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9777 -125.6126 -151.5828 5.4792 7.5227 12.7865

JOB |

Energies

Energy Value Units
SCF Done: -1853.69235815 Eh

Energy Value Units
HF -1853.6923582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0920 1.5750 0.0254 1.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9777 -125.6126 -151.5828 5.4792 7.5227 12.7865

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1853.76797951 Eh

Energy Value Units
HF -1853.7679795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0766 1.5232 0.1236 1.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0204 -125.3371 -150.8690 5.2255 7.7560 12.6213

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