GENERAL INFO

Title: 245-T_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378186
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1914.39252391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7090 0.3424 0.1817 1.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3205 -110.3858 -94.9669 0.6081 1.1616 -2.0039

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Energies

Energy Value Units
SCF Done: -1914.39252391 Eh
Zero-point correction 0.118883 Eh
Thermal correction to Energy 0.132012 Eh
Thermal correction to Enthalpy 0.132957 Eh
Thermal correction to Gibbs Free Energy 0.076787 Eh
Sum of electronic and zero-point Energies -1914.273641 Eh
Sum of electronic and thermal Energies -1914.260511 Eh
Sum of electronic and thermal Enthalpies -1914.259567 Eh
Sum of electronic and thermal Free Energies -1914.315737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7090 0.3424 0.1817 1.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3205 -110.3858 -94.9669 0.6081 1.1616 -2.0039

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Energies

Energy Value Units
SCF Done: -1914.39252391 Eh

Energy Value Units
HF -1914.3925239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7090 0.3424 0.1817 1.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3205 -110.3858 -94.9669 0.6081 1.1616 -2.0039

JOB |

Energies

Energy Value Units
SCF Done: -1914.39252391 Eh

Energy Value Units
HF -1914.3925239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7090 0.3424 0.1817 1.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3205 -110.3858 -94.9669 0.6081 1.1616 -2.0039

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1914.44597205 Eh

Energy Value Units
HF -1914.4459721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7117 0.4859 0.1906 1.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3888 -110.1404 -94.5096 1.0721 1.2349 -2.0245

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