GENERAL INFO

Title: bixlozone_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278682
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H13Cl2NO2
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

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Energies

Energy Value Units
SCF Done: -1590.94816892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5271 -1.5741 3.7760 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3169 -110.9462 -126.3436 -7.9793 12.3590 1.2830

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Energies

Energy Value Units
SCF Done: -1590.94816892 Eh
Zero-point correction 0.231187 Eh
Thermal correction to Energy 0.247409 Eh
Thermal correction to Enthalpy 0.248353 Eh
Thermal correction to Gibbs Free Energy 0.186454 Eh
Sum of electronic and zero-point Energies -1590.716982 Eh
Sum of electronic and thermal Energies -1590.700760 Eh
Sum of electronic and thermal Enthalpies -1590.699815 Eh
Sum of electronic and thermal Free Energies -1590.761714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5271 -1.5741 3.7760 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3169 -110.9462 -126.3436 -7.9793 12.3590 1.2830

JOB |

Energies

Energy Value Units
SCF Done: -1590.94816892 Eh

Energy Value Units
HF -1590.9481689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5271 -1.5741 3.7760 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3169 -110.9462 -126.3436 -7.9793 12.3590 1.2830

JOB |

Energies

Energy Value Units
SCF Done: -1590.94816892 Eh

Energy Value Units
HF -1590.9481689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5271 -1.5741 3.7760 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3169 -110.9462 -126.3436 -7.9793 12.3590 1.2830

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1591.00332969 Eh

Energy Value Units
HF -1591.0033297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4488 -1.5497 3.8244 5.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6503 -110.8753 -125.6520 -7.8487 12.3368 1.2968

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