GENERAL INFO

Title: bixlozone_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369816
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

JOB |

Energies

Energy Value Units
SCF Done: -1590.94103601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8666 -2.5874 -3.9991 5.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9419 -109.8267 -127.6643 10.5409 12.7154 0.3247

JOB |

Energies

Energy Value Units
SCF Done: -1590.94103601 Eh
Zero-point correction 0.230837 Eh
Thermal correction to Energy 0.247168 Eh
Thermal correction to Enthalpy 0.248112 Eh
Thermal correction to Gibbs Free Energy 0.185463 Eh
Sum of electronic and zero-point Energies -1590.710199 Eh
Sum of electronic and thermal Energies -1590.693868 Eh
Sum of electronic and thermal Enthalpies -1590.692924 Eh
Sum of electronic and thermal Free Energies -1590.755573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8666 -2.5874 -3.9991 5.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9419 -109.8267 -127.6643 10.5409 12.7154 0.3247

JOB |

Energies

Energy Value Units
SCF Done: -1590.94103601 Eh

Energy Value Units
HF -1590.941036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8666 -2.5874 -3.9991 5.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9419 -109.8267 -127.6643 10.5409 12.7154 0.3247

JOB |

Energies

Energy Value Units
SCF Done: -1590.94103601 Eh

Energy Value Units
HF -1590.941036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8666 -2.5874 -3.9991 5.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9419 -109.8267 -127.6643 10.5409 12.7154 0.3247

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1590.99598026 Eh

Energy Value Units
HF -1590.9959803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8131 -2.5186 -4.0744 5.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1832 -109.7895 -126.9492 10.2925 12.7805 0.2479

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