GENERAL INFO

Title: 245-T_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378185
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: -1914.39212002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2741 -4.1742 0.0067 4.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6248 -101.2451 -101.1957 -20.7293 0.0371 0.0170

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Energies

Energy Value Units
SCF Done: -1914.39212002 Eh
Zero-point correction 0.118285 Eh
Thermal correction to Energy 0.130791 Eh
Thermal correction to Enthalpy 0.131735 Eh
Thermal correction to Gibbs Free Energy 0.077541 Eh
Sum of electronic and zero-point Energies -1914.273835 Eh
Sum of electronic and thermal Energies -1914.261329 Eh
Sum of electronic and thermal Enthalpies -1914.260385 Eh
Sum of electronic and thermal Free Energies -1914.314579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2741 -4.1742 0.0067 4.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6248 -101.2451 -101.1957 -20.7293 0.0371 0.0170

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Energies

Energy Value Units
SCF Done: -1914.39212002 Eh

Energy Value Units
HF -1914.39212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2741 -4.1742 0.0067 4.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6248 -101.2451 -101.1957 -20.7293 0.0371 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -1914.39212002 Eh

Energy Value Units
HF -1914.39212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2741 -4.1742 0.0067 4.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6248 -101.2451 -101.1957 -20.7293 0.0371 0.0170

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1914.44560188 Eh

Energy Value Units
HF -1914.4456019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2915 -4.1295 0.0068 4.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8791 -100.9138 -100.6833 -20.5297 0.0375 0.0158

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