GENERAL INFO

Title: bixlozone_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278678
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: -1590.94195415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -5.0333 1.8590 5.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4665 -112.6697 -111.1476 -9.1087 15.9119 7.6928

JOB |

Energies

Energy Value Units
SCF Done: -1590.94195415 Eh
Zero-point correction 0.231145 Eh
Thermal correction to Energy 0.247312 Eh
Thermal correction to Enthalpy 0.248257 Eh
Thermal correction to Gibbs Free Energy 0.186579 Eh
Sum of electronic and zero-point Energies -1590.710809 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 -1590.755375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -5.0333 1.8590 5.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4665 -112.6697 -111.1476 -9.1087 15.9119 7.6928

JOB |

Energies

Energy Value Units
SCF Done: -1590.94195415 Eh

Energy Value Units
HF -1590.9419541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -5.0333 1.8590 5.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4665 -112.6697 -111.1476 -9.1087 15.9119 7.6928

JOB |

Energies

Energy Value Units
SCF Done: -1590.94195415 Eh

Energy Value Units
HF -1590.9419541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -5.0333 1.8590 5.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4665 -112.6697 -111.1476 -9.1087 15.9119 7.6928

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1590.99671483 Eh

Energy Value Units
HF -1590.9967148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0617 -5.0430 1.8357 5.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6649 -112.3824 -110.8712 -9.0838 15.8439 7.5158

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