GENERAL INFO

Title: bixlozone_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369815
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: -1590.94195419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 -5.0338 1.8587 5.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4612 -112.6676 -111.1506 -9.1084 15.9127 7.6948

JOB |

Energies

Energy Value Units
SCF Done: -1590.94195419 Eh
Zero-point correction 0.231144 Eh
Thermal correction to Energy 0.247312 Eh
Thermal correction to Enthalpy 0.248256 Eh
Thermal correction to Gibbs Free Energy 0.186576 Eh
Sum of electronic and zero-point Energies -1590.710810 Eh
Sum of electronic and thermal Energies -1590.694642 Eh
Sum of electronic and thermal Enthalpies -1590.693698 Eh
Sum of electronic and thermal Free Energies -1590.755378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 -5.0338 1.8587 5.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4612 -112.6676 -111.1506 -9.1084 15.9128 7.6948

JOB |

Energies

Energy Value Units
SCF Done: -1590.94195419 Eh

Energy Value Units
HF -1590.9419542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 -5.0338 1.8587 5.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4612 -112.6676 -111.1506 -9.1084 15.9127 7.6948

JOB |

Energies

Energy Value Units
SCF Done: -1590.94195419 Eh

Energy Value Units
HF -1590.9419542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 -5.0338 1.8587 5.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4612 -112.6676 -111.1506 -9.1084 15.9127 7.6948

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1590.99671505 Eh

Energy Value Units
HF -1590.9967151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0609 -5.0435 1.8354 5.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6597 -112.3804 -110.8741 -9.0835 15.8448 7.5177

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