GENERAL INFO

Title: 245-T_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378183
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H5Cl3O3
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: -1914.38703249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5228 -0.0714 0.0017 1.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7989 -105.6463 -101.1480 -4.4894 -0.0149 -0.0312

JOB |

Energies

Energy Value Units
SCF Done: -1914.38703249 Eh
Zero-point correction 0.118163 Eh
Thermal correction to Energy 0.131548 Eh
Thermal correction to Enthalpy 0.132492 Eh
Thermal correction to Gibbs Free Energy 0.075620 Eh
Sum of electronic and zero-point Energies -1914.268869 Eh
Sum of electronic and thermal Energies -1914.255485 Eh
Sum of electronic and thermal Enthalpies -1914.254541 Eh
Sum of electronic and thermal Free Energies -1914.311413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5228 -0.0714 0.0017 1.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7989 -105.6463 -101.1480 -4.4894 -0.0149 -0.0312

JOB |

Energies

Energy Value Units
SCF Done: -1914.38703249 Eh

Energy Value Units
HF -1914.3870325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5228 -0.0714 0.0017 1.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7989 -105.6463 -101.1480 -4.4894 -0.0149 -0.0312

JOB |

Energies

Energy Value Units
SCF Done: -1914.38703249 Eh

Energy Value Units
HF -1914.3870325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5228 -0.0714 0.0017 1.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7989 -105.6463 -101.1480 -4.4894 -0.0149 -0.0312

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1914.44007899 Eh

Energy Value Units
HF -1914.440079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5594 0.0807 0.0020 1.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9815 -105.5482 -100.6391 -4.9746 -0.0160 -0.0305

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