GENERAL INFO

Title: bixlozone_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278677
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: -1590.94144277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6821 -1.6889 4.1465 5.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4267 -110.5727 -126.9852 -8.4295 13.1548 1.0294

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Energies

Energy Value Units
SCF Done: -1590.94144277 Eh
Zero-point correction 0.231227 Eh
Thermal correction to Energy 0.247434 Eh
Thermal correction to Enthalpy 0.248378 Eh
Thermal correction to Gibbs Free Energy 0.186464 Eh
Sum of electronic and zero-point Energies -1590.710216 Eh
Sum of electronic and thermal Energies -1590.694009 Eh
Sum of electronic and thermal Enthalpies -1590.693065 Eh
Sum of electronic and thermal Free Energies -1590.754978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6821 -1.6889 4.1465 5.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4268 -110.5728 -126.9852 -8.4295 13.1548 1.0294

JOB |

Energies

Energy Value Units
SCF Done: -1590.94144277 Eh

Energy Value Units
HF -1590.9414428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6821 -1.6889 4.1465 5.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4267 -110.5727 -126.9852 -8.4295 13.1548 1.0294

JOB |

Energies

Energy Value Units
SCF Done: -1590.94144277 Eh

Energy Value Units
HF -1590.9414428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6821 -1.6889 4.1465 5.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4267 -110.5727 -126.9852 -8.4295 13.1548 1.0294

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1590.99637891 Eh

Energy Value Units
HF -1590.9963789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6097 -1.6624 4.2108 5.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7913 -110.5018 -126.3009 -8.2916 13.1531 1.0565

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