GENERAL INFO

Title: 245-T_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245031
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: -1914.39331893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0703 -2.3251 -2.2232 5.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9299 -99.9195 -103.9804 -13.5854 -3.8695 -0.9550

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Energies

Energy Value Units
SCF Done: -1914.39331893 Eh
Zero-point correction 0.118645 Eh
Thermal correction to Energy 0.131864 Eh
Thermal correction to Enthalpy 0.132809 Eh
Thermal correction to Gibbs Free Energy 0.076179 Eh
Sum of electronic and zero-point Energies -1914.274674 Eh
Sum of electronic and thermal Energies -1914.261454 Eh
Sum of electronic and thermal Enthalpies -1914.260510 Eh
Sum of electronic and thermal Free Energies -1914.317140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0703 -2.3251 -2.2232 5.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9299 -99.9195 -103.9804 -13.5854 -3.8695 -0.9550

JOB |

Energies

Energy Value Units
SCF Done: -1914.39331893 Eh

Energy Value Units
HF -1914.3933189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0703 -2.3251 -2.2232 5.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9299 -99.9195 -103.9804 -13.5854 -3.8695 -0.9550

JOB |

Energies

Energy Value Units
SCF Done: -1914.39331893 Eh

Energy Value Units
HF -1914.3933189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0703 -2.3251 -2.2232 5.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9299 -99.9195 -103.9804 -13.5854 -3.8695 -0.9550

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1914.44685607 Eh

Energy Value Units
HF -1914.4468561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1228 -2.2334 -2.2849 5.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7530 -99.6891 -103.4685 -13.2921 -4.0861 -0.9231

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