GENERAL INFO

Title: diclocymet_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400263
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18Cl2N2O
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: -1687.90827638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1044 2.4830 2.8273 5.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0683 -145.5330 -140.4658 5.7632 -4.5331 10.1858

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Energies

Energy Value Units
SCF Done: -1687.90827638 Eh
Zero-point correction 0.303593 Eh
Thermal correction to Energy 0.324569 Eh
Thermal correction to Enthalpy 0.325514 Eh
Thermal correction to Gibbs Free Energy 0.251908 Eh
Sum of electronic and zero-point Energies -1687.604683 Eh
Sum of electronic and thermal Energies -1687.583707 Eh
Sum of electronic and thermal Enthalpies -1687.582763 Eh
Sum of electronic and thermal Free Energies -1687.656369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1044 2.4830 2.8273 5.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0683 -145.5330 -140.4658 5.7632 -4.5331 10.1858

JOB |

Energies

Energy Value Units
SCF Done: -1687.90827638 Eh

Energy Value Units
HF -1687.9082764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1044 2.4830 2.8273 5.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0683 -145.5330 -140.4658 5.7632 -4.5331 10.1858

JOB |

Energies

Energy Value Units
SCF Done: -1687.90827638 Eh

Energy Value Units
HF -1687.9082764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1044 2.4830 2.8273 5.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0683 -145.5330 -140.4658 5.7632 -4.5331 10.1858

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1687.96816936 Eh

Energy Value Units
HF -1687.9681694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0794 2.5167 2.7626 5.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9636 -145.3318 -139.9619 5.7480 -4.6265 10.2228

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