GENERAL INFO

Title: diclocymet_CONF82_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400259
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

JOB |

Energies

Energy Value Units
SCF Done: -1687.90753659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7526 3.4821 8.5740 9.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7837 -136.2019 -133.3152 -21.1067 -16.7178 -7.6750

JOB |

Energies

Energy Value Units
SCF Done: -1687.90753659 Eh
Zero-point correction 0.303586 Eh
Thermal correction to Energy 0.324639 Eh
Thermal correction to Enthalpy 0.325584 Eh
Thermal correction to Gibbs Free Energy 0.251929 Eh
Sum of electronic and zero-point Energies -1687.603950 Eh
Sum of electronic and thermal Energies -1687.582897 Eh
Sum of electronic and thermal Enthalpies -1687.581953 Eh
Sum of electronic and thermal Free Energies -1687.655608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7526 3.4821 8.5740 9.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7837 -136.2019 -133.3152 -21.1067 -16.7178 -7.6750

JOB |

Energies

Energy Value Units
SCF Done: -1687.90753659 Eh

Energy Value Units
HF -1687.9075366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7526 3.4821 8.5740 9.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7837 -136.2019 -133.3152 -21.1067 -16.7178 -7.6750

JOB |

Energies

Energy Value Units
SCF Done: -1687.90753659 Eh

Energy Value Units
HF -1687.9075366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7526 3.4821 8.5740 9.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7837 -136.2019 -133.3152 -21.1067 -16.7178 -7.6750

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1687.96740649 Eh

Energy Value Units
HF -1687.9674065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7812 3.4504 8.5091 9.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6621 -136.0012 -132.8904 -21.1457 -16.5882 -7.6932

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