GENERAL INFO

Title: clomeprop_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378142
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO2
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: -1744.68289274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7885 -0.8883 2.7265 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5543 -132.0892 -139.8789 12.9353 -6.6927 4.5806

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Energies

Energy Value Units
SCF Done: -1744.68289274 Eh
Zero-point correction 0.276563 Eh
Thermal correction to Energy 0.296363 Eh
Thermal correction to Enthalpy 0.297307 Eh
Thermal correction to Gibbs Free Energy 0.225535 Eh
Sum of electronic and zero-point Energies -1744.406329 Eh
Sum of electronic and thermal Energies -1744.386530 Eh
Sum of electronic and thermal Enthalpies -1744.385586 Eh
Sum of electronic and thermal Free Energies -1744.457357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7885 -0.8883 2.7265 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5543 -132.0892 -139.8789 12.9353 -6.6927 4.5806

JOB |

Energies

Energy Value Units
SCF Done: -1744.68289274 Eh

Energy Value Units
HF -1744.6828927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7885 -0.8883 2.7265 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5543 -132.0892 -139.8790 12.9353 -6.6927 4.5806

JOB |

Energies

Energy Value Units
SCF Done: -1744.68289274 Eh

Energy Value Units
HF -1744.6828927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7885 -0.8883 2.7265 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5543 -132.0892 -139.8790 12.9353 -6.6927 4.5806

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1744.74954770 Eh

Energy Value Units
HF -1744.7495477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7017 -0.8882 2.7612 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0157 -132.0536 -139.3737 12.6854 -6.7180 4.5483

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