GENERAL INFO

Title: 24-D_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245013
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: -1454.77112978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2953 -3.3919 -3.0432 6.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4198 -85.7357 -93.1149 -9.8585 -4.4376 0.6627

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Energies

Energy Value Units
SCF Done: -1454.77112978 Eh
Zero-point correction 0.128043 Eh
Thermal correction to Energy 0.139989 Eh
Thermal correction to Enthalpy 0.140934 Eh
Thermal correction to Gibbs Free Energy 0.087598 Eh
Sum of electronic and zero-point Energies -1454.643087 Eh
Sum of electronic and thermal Energies -1454.631140 Eh
Sum of electronic and thermal Enthalpies -1454.630196 Eh
Sum of electronic and thermal Free Energies -1454.683532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2953 -3.3919 -3.0432 6.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4198 -85.7357 -93.1149 -9.8585 -4.4376 0.6627

JOB |

Energies

Energy Value Units
SCF Done: -1454.77112978 Eh

Energy Value Units
HF -1454.7711298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2953 -3.3919 -3.0432 6.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4198 -85.7357 -93.1149 -9.8585 -4.4376 0.6627

JOB |

Energies

Energy Value Units
SCF Done: -1454.77112978 Eh

Energy Value Units
HF -1454.7711298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2953 -3.3919 -3.0432 6.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4198 -85.7357 -93.1149 -9.8585 -4.4376 0.6627

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.81849475 Eh

Energy Value Units
HF -1454.8184948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3549 -3.2686 -3.0967 6.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4134 -85.5489 -92.6758 -9.6801 -4.6569 0.6777

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