GENERAL INFO

Title: chloroneb_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398530
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H8Cl2O2
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: -1380.68466772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2350 -69.6912 -86.2970 -20.5279 0.0031 -0.0008

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Energies

Energy Value Units
SCF Done: -1380.68466772 Eh
Zero-point correction 0.145566 Eh
Thermal correction to Energy 0.157585 Eh
Thermal correction to Enthalpy 0.158529 Eh
Thermal correction to Gibbs Free Energy 0.106529 Eh
Sum of electronic and zero-point Energies -1380.539102 Eh
Sum of electronic and thermal Energies -1380.527083 Eh
Sum of electronic and thermal Enthalpies -1380.526139 Eh
Sum of electronic and thermal Free Energies -1380.578138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2350 -69.6912 -86.2970 -20.5279 0.0031 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1380.68466772 Eh

Energy Value Units
HF -1380.6846677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2350 -69.6912 -86.2970 -20.5279 0.0031 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1380.68466772 Eh

Energy Value Units
HF -1380.6846677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2350 -69.6912 -86.2970 -20.5279 0.0031 -0.0008

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1380.72842694 Eh

Energy Value Units
HF -1380.7284269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5055 -70.2979 -85.8894 -20.1860 0.0029 -0.0008

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