GENERAL INFO

Title: 24-D_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378212
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

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Energies

Energy Value Units
SCF Done: -1454.77350338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3789 -1.3527 -0.0494 1.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3624 -92.5075 -83.7037 -2.8197 -2.1320 -1.6635

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Energies

Energy Value Units
SCF Done: -1454.77350338 Eh
Zero-point correction 0.128412 Eh
Thermal correction to Energy 0.140301 Eh
Thermal correction to Enthalpy 0.141246 Eh
Thermal correction to Gibbs Free Energy 0.088256 Eh
Sum of electronic and zero-point Energies -1454.645091 Eh
Sum of electronic and thermal Energies -1454.633202 Eh
Sum of electronic and thermal Enthalpies -1454.632258 Eh
Sum of electronic and thermal Free Energies -1454.685247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3789 -1.3527 -0.0494 1.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3624 -92.5075 -83.7037 -2.8197 -2.1320 -1.6635

JOB |

Energies

Energy Value Units
SCF Done: -1454.77350338 Eh

Energy Value Units
HF -1454.7735034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3789 -1.3527 -0.0494 1.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3624 -92.5075 -83.7037 -2.8197 -2.1320 -1.6635

JOB |

Energies

Energy Value Units
SCF Done: -1454.77350338 Eh

Energy Value Units
HF -1454.7735034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3789 -1.3527 -0.0494 1.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3624 -92.5075 -83.7037 -2.8197 -2.1320 -1.6635

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1454.82120740 Eh

Energy Value Units
HF -1454.8212074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3676 -1.1943 -0.0325 1.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6441 -92.3048 -83.3336 -3.0887 -2.1889 -1.6784

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