GENERAL INFO

Title: 24-D_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245014
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
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: -1454.77002565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3336 -1.4581 -0.1040 1.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4756 -92.8958 -83.4032 -2.9974 -2.2263 -1.5621

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Energies

Energy Value Units
SCF Done: -1454.77002565 Eh
Zero-point correction 0.128216 Eh
Thermal correction to Energy 0.140089 Eh
Thermal correction to Enthalpy 0.141034 Eh
Thermal correction to Gibbs Free Energy 0.088108 Eh
Sum of electronic and zero-point Energies -1454.641810 Eh
Sum of electronic and thermal Energies -1454.629936 Eh
Sum of electronic and thermal Enthalpies -1454.628992 Eh
Sum of electronic and thermal Free Energies -1454.681917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3336 -1.4581 -0.1040 1.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4756 -92.8958 -83.4032 -2.9974 -2.2263 -1.5621

JOB |

Energies

Energy Value Units
SCF Done: -1454.77002565 Eh

Energy Value Units
HF -1454.7700256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3336 -1.4581 -0.1040 1.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4756 -92.8958 -83.4032 -2.9974 -2.2263 -1.5621

JOB |

Energies

Energy Value Units
SCF Done: -1454.77002565 Eh

Energy Value Units
HF -1454.7700256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3336 -1.4581 -0.1040 1.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4756 -92.8958 -83.4032 -2.9974 -2.2263 -1.5621

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.81732680 Eh

Energy Value Units
HF -1454.8173268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3302 -1.2938 -0.0853 1.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7991 -92.6913 -83.0334 -3.2762 -2.2993 -1.5860

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