GENERAL INFO

Title: pethoxamid_CONF78_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369356
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H22ClNO2
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: -1288.66721004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5118 4.5522 3.2934 7.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0845 -140.6080 -123.8635 14.8417 -0.8075 -8.5667

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Energies

Energy Value Units
SCF Done: -1288.66721004 Eh
Zero-point correction 0.352311 Eh
Thermal correction to Energy 0.373870 Eh
Thermal correction to Enthalpy 0.374814 Eh
Thermal correction to Gibbs Free Energy 0.299284 Eh
Sum of electronic and zero-point Energies -1288.314899 Eh
Sum of electronic and thermal Energies -1288.293340 Eh
Sum of electronic and thermal Enthalpies -1288.292396 Eh
Sum of electronic and thermal Free Energies -1288.367926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5118 4.5522 3.2934 7.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0844 -140.6080 -123.8635 14.8417 -0.8075 -8.5667

JOB |

Energies

Energy Value Units
SCF Done: -1288.66721004 Eh

Energy Value Units
HF -1288.66721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5118 4.5522 3.2934 7.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0845 -140.6080 -123.8635 14.8417 -0.8075 -8.5667

JOB |

Energies

Energy Value Units
SCF Done: -1288.66721004 Eh

Energy Value Units
HF -1288.66721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5118 4.5522 3.2934 7.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0845 -140.6080 -123.8635 14.8417 -0.8075 -8.5667

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1288.72591974 Eh

Energy Value Units
HF -1288.7259197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4400 4.5417 3.2501 7.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2936 -140.2640 -123.7564 14.4282 -0.8009 -8.5071

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