GENERAL INFO

Title: clomeprop_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378144
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: -1744.68567682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3530 0.3277 2.2816 2.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4812 -132.7508 -137.3404 7.1925 -5.0390 -4.0035

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Energies

Energy Value Units
SCF Done: -1744.68567682 Eh
Zero-point correction 0.276870 Eh
Thermal correction to Energy 0.296668 Eh
Thermal correction to Enthalpy 0.297612 Eh
Thermal correction to Gibbs Free Energy 0.225711 Eh
Sum of electronic and zero-point Energies -1744.408807 Eh
Sum of electronic and thermal Energies -1744.389009 Eh
Sum of electronic and thermal Enthalpies -1744.388065 Eh
Sum of electronic and thermal Free Energies -1744.459966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3530 0.3277 2.2816 2.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4812 -132.7508 -137.3404 7.1926 -5.0390 -4.0035

JOB |

Energies

Energy Value Units
SCF Done: -1744.68567682 Eh

Energy Value Units
HF -1744.6856768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3530 0.3277 2.2816 2.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4812 -132.7508 -137.3404 7.1925 -5.0390 -4.0035

JOB |

Energies

Energy Value Units
SCF Done: -1744.68567682 Eh

Energy Value Units
HF -1744.6856768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3530 0.3277 2.2816 2.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4812 -132.7508 -137.3404 7.1925 -5.0390 -4.0035

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1744.75300174 Eh

Energy Value Units
HF -1744.7530017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3484 0.4231 2.2931 2.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3507 -132.4321 -137.2768 7.2809 -5.1042 -3.8354

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