GENERAL INFO

Title: 24-D_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245015
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
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

JOB |

Energies

Energy Value Units
SCF Done: -1454.77313493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2514 -5.7127 0.0010 6.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1765 -87.2084 -89.7275 14.7983 -0.0049 0.0036

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Energies

Energy Value Units
SCF Done: -1454.77313493 Eh
Zero-point correction 0.128388 Eh
Thermal correction to Energy 0.140400 Eh
Thermal correction to Enthalpy 0.141344 Eh
Thermal correction to Gibbs Free Energy 0.088023 Eh
Sum of electronic and zero-point Energies -1454.644747 Eh
Sum of electronic and thermal Energies -1454.632735 Eh
Sum of electronic and thermal Enthalpies -1454.631791 Eh
Sum of electronic and thermal Free Energies -1454.685112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2514 -5.7127 0.0010 6.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1765 -87.2084 -89.7275 14.7983 -0.0049 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1454.77313493 Eh

Energy Value Units
HF -1454.7731349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2514 -5.7127 0.0010 6.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1765 -87.2084 -89.7275 14.7983 -0.0049 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1454.77313493 Eh

Energy Value Units
HF -1454.7731349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2514 -5.7127 0.0010 6.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1765 -87.2084 -89.7275 14.7983 -0.0049 0.0036

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1454.82089342 Eh

Energy Value Units
HF -1454.8208934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2770 -5.6515 0.0009 6.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6022 -86.9429 -89.3004 14.8117 -0.0048 0.0035

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