GENERAL INFO

Title: 245-T_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245026
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

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Energies

Energy Value Units
SCF Done: -1914.38797749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5910 0.2837 0.1276 1.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5959 -110.4741 -94.7482 0.5411 1.2967 -2.0885

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Energies

Energy Value Units
SCF Done: -1914.38797749 Eh
Zero-point correction 0.118513 Eh
Thermal correction to Energy 0.131709 Eh
Thermal correction to Enthalpy 0.132653 Eh
Thermal correction to Gibbs Free Energy 0.076133 Eh
Sum of electronic and zero-point Energies -1914.269465 Eh
Sum of electronic and thermal Energies -1914.256269 Eh
Sum of electronic and thermal Enthalpies -1914.255325 Eh
Sum of electronic and thermal Free Energies -1914.311845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5910 0.2837 0.1276 1.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5959 -110.4741 -94.7482 0.5411 1.2967 -2.0885

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Energies

Energy Value Units
SCF Done: -1914.38797749 Eh

Energy Value Units
HF -1914.3879775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5910 0.2837 0.1276 1.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5959 -110.4741 -94.7482 0.5411 1.2967 -2.0885

JOB |

Energies

Energy Value Units
SCF Done: -1914.38797749 Eh

Energy Value Units
HF -1914.3879775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5910 0.2837 0.1276 1.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5959 -110.4741 -94.7482 0.5411 1.2967 -2.0885

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1914.44104610 Eh

Energy Value Units
HF -1914.4410461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6034 0.4365 0.1403 1.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7185 -110.2487 -94.2864 0.9979 1.3809 -2.1206

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