GENERAL INFO

Title: bixlozone_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278681
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: -1590.94168328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5454 -0.3041 -2.4989 2.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4379 -116.2883 -115.0383 -1.4209 14.8135 4.7824

JOB |

Energies

Energy Value Units
SCF Done: -1590.94168328 Eh
Zero-point correction 0.231081 Eh
Thermal correction to Energy 0.247303 Eh
Thermal correction to Enthalpy 0.248247 Eh
Thermal correction to Gibbs Free Energy 0.185647 Eh
Sum of electronic and zero-point Energies -1590.710602 Eh
Sum of electronic and thermal Energies -1590.694380 Eh
Sum of electronic and thermal Enthalpies -1590.693436 Eh
Sum of electronic and thermal Free Energies -1590.756036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5454 -0.3041 -2.4989 2.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4378 -116.2883 -115.0383 -1.4209 14.8135 4.7824

JOB |

Energies

Energy Value Units
SCF Done: -1590.94168328 Eh

Energy Value Units
HF -1590.9416833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5454 -0.3041 -2.4989 2.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4379 -116.2883 -115.0383 -1.4209 14.8135 4.7824

JOB |

Energies

Energy Value Units
SCF Done: -1590.94168328 Eh

Energy Value Units
HF -1590.9416833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5454 -0.3041 -2.4989 2.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4379 -116.2883 -115.0383 -1.4209 14.8135 4.7824

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1590.99655059 Eh

Energy Value Units
HF -1590.9965506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4764 -0.1992 -2.4969 2.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4799 -116.0194 -114.7307 -1.4749 14.8173 4.7611

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