GENERAL INFO

Title: 245-T_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245029
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: -1914.39129353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5892 0.0050 -0.0005 1.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0009 -105.4336 -101.1851 -4.4999 0.0039 0.0057

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Energies

Energy Value Units
SCF Done: -1914.39129353 Eh
Zero-point correction 0.118737 Eh
Thermal correction to Energy 0.132028 Eh
Thermal correction to Enthalpy 0.132972 Eh
Thermal correction to Gibbs Free Energy 0.076288 Eh
Sum of electronic and zero-point Energies -1914.272557 Eh
Sum of electronic and thermal Energies -1914.259265 Eh
Sum of electronic and thermal Enthalpies -1914.258321 Eh
Sum of electronic and thermal Free Energies -1914.315006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5892 0.0050 -0.0005 1.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0009 -105.4336 -101.1851 -4.4999 0.0039 0.0057

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Energies

Energy Value Units
SCF Done: -1914.39129353 Eh

Energy Value Units
HF -1914.3912935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5892 0.0050 -0.0005 1.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0009 -105.4336 -101.1851 -4.4999 0.0039 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1914.39129353 Eh

Energy Value Units
HF -1914.3912935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5892 0.0050 -0.0005 1.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0009 -105.4336 -101.1851 -4.4999 0.0039 0.0057

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1914.44477667 Eh

Energy Value Units
HF -1914.4447767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6098 0.1457 -0.0005 1.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1443 -105.3152 -100.6784 -4.9723 0.0041 0.0056

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