GENERAL INFO

Title: chlozolinate_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270745
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
1.0906 1.5748 0.0242 1.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9832 -125.6018 -151.5919 5.4773 7.5154 12.7775

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Energies

Energy Value Units
SCF Done: -1853.69235815 Eh
Zero-point correction 0.226357 Eh
Thermal correction to Energy 0.246408 Eh
Thermal correction to Enthalpy 0.247352 Eh
Thermal correction to Gibbs Free Energy 0.174224 Eh
Sum of electronic and zero-point Energies -1853.466001 Eh
Sum of electronic and thermal Energies -1853.445950 Eh
Sum of electronic and thermal Enthalpies -1853.445006 Eh
Sum of electronic and thermal Free Energies -1853.518134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0906 1.5748 0.0242 1.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9832 -125.6018 -151.5919 5.4773 7.5154 12.7775

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
1.0906 1.5748 0.0242 1.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9832 -125.6018 -151.5919 5.4773 7.5154 12.7775

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
1.0906 1.5748 0.0242 1.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9832 -125.6018 -151.5919 5.4773 7.5154 12.7775

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1853.76797884 Eh

Energy Value Units
HF -1853.7679788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0752 1.5230 0.1223 1.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0257 -125.3264 -150.8781 5.2236 7.7487 12.6122

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