GENERAL INFO

Title: bixlozone_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369814
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1590.94144276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6819 -1.6888 4.1461 5.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4271 -110.5725 -126.9851 -8.4291 13.1552 1.0284

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Energies

Energy Value Units
SCF Done: -1590.94144276 Eh
Zero-point correction 0.231226 Eh
Thermal correction to Energy 0.247433 Eh
Thermal correction to Enthalpy 0.248377 Eh
Thermal correction to Gibbs Free Energy 0.186466 Eh
Sum of electronic and zero-point Energies -1590.710216 Eh
Sum of electronic and thermal Energies -1590.694010 Eh
Sum of electronic and thermal Enthalpies -1590.693066 Eh
Sum of electronic and thermal Free Energies -1590.754977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6819 -1.6888 4.1461 5.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4271 -110.5725 -126.9851 -8.4291 13.1552 1.0284

JOB |

Energies

Energy Value Units
SCF Done: -1590.94144276 Eh

Energy Value Units
HF -1590.9414428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6819 -1.6888 4.1461 5.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4271 -110.5725 -126.9851 -8.4291 13.1552 1.0284

JOB |

Energies

Energy Value Units
SCF Done: -1590.94144276 Eh

Energy Value Units
HF -1590.9414428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6819 -1.6888 4.1461 5.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4271 -110.5725 -126.9851 -8.4291 13.1552 1.0284

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1590.99637864 Eh

Energy Value Units
HF -1590.9963786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6096 -1.6623 4.2103 5.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7917 -110.5015 -126.3009 -8.2912 13.1536 1.0555

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