GENERAL INFO

Title: bixlozone_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369817
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: -1590.94144248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6861 -1.6860 -4.1489 5.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3984 -110.5697 -126.9917 8.4194 13.1402 -1.0189

JOB |

Energies

Energy Value Units
SCF Done: -1590.94144248 Eh
Zero-point correction 0.231227 Eh
Thermal correction to Energy 0.247435 Eh
Thermal correction to Enthalpy 0.248379 Eh
Thermal correction to Gibbs Free Energy 0.186449 Eh
Sum of electronic and zero-point Energies -1590.710216 Eh
Sum of electronic and thermal Energies -1590.694007 Eh
Sum of electronic and thermal Enthalpies -1590.693063 Eh
Sum of electronic and thermal Free Energies -1590.754993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6861 -1.6860 -4.1489 5.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3984 -110.5697 -126.9917 8.4194 13.1402 -1.0189

JOB |

Energies

Energy Value Units
SCF Done: -1590.94144248 Eh

Energy Value Units
HF -1590.9414425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6861 -1.6860 -4.1489 5.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3984 -110.5697 -126.9917 8.4194 13.1402 -1.0189

JOB |

Energies

Energy Value Units
SCF Done: -1590.94144248 Eh

Energy Value Units
HF -1590.9414425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6861 -1.6860 -4.1489 5.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3984 -110.5697 -126.9917 8.4194 13.1402 -1.0189

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1590.99637916 Eh

Energy Value Units
HF -1590.9963792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6139 -1.6595 -4.2132 5.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7629 -110.4988 -126.3071 8.2814 13.1388 -1.0463

Report data Creative Commons License
This HTML file Creative Commons License