GENERAL INFO

Title: 24-D_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245016
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: -1454.77218873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8772 -1.6665 -0.0001 1.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4463 -86.6571 -89.7158 8.2067 0.0041 -0.0011

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Energies

Energy Value Units
SCF Done: -1454.77218873 Eh
Zero-point correction 0.128313 Eh
Thermal correction to Energy 0.140392 Eh
Thermal correction to Enthalpy 0.141336 Eh
Thermal correction to Gibbs Free Energy 0.087421 Eh
Sum of electronic and zero-point Energies -1454.643875 Eh
Sum of electronic and thermal Energies -1454.631797 Eh
Sum of electronic and thermal Enthalpies -1454.630852 Eh
Sum of electronic and thermal Free Energies -1454.684768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8772 -1.6665 -0.0001 1.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4463 -86.6571 -89.7158 8.2067 0.0041 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1454.77218873 Eh

Energy Value Units
HF -1454.7721887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8772 -1.6665 -0.0001 1.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4463 -86.6571 -89.7158 8.2067 0.0041 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1454.77218873 Eh

Energy Value Units
HF -1454.7721887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8772 -1.6665 -0.0001 1.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4463 -86.6571 -89.7158 8.2067 0.0041 -0.0011

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1454.81998216 Eh

Energy Value Units
HF -1454.8199822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8911 -1.5100 -0.0000 1.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8430 -86.5872 -89.2945 8.4698 0.0042 -0.0011

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