GENERAL INFO

Title: pethoxamid_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369357
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: -1288.66681936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2284 2.4789 2.7577 8.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1647 -130.4833 -123.3165 2.6542 9.1519 -6.4771

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Energies

Energy Value Units
SCF Done: -1288.66681936 Eh
Zero-point correction 0.352600 Eh
Thermal correction to Energy 0.374056 Eh
Thermal correction to Enthalpy 0.375000 Eh
Thermal correction to Gibbs Free Energy 0.299663 Eh
Sum of electronic and zero-point Energies -1288.314219 Eh
Sum of electronic and thermal Energies -1288.292763 Eh
Sum of electronic and thermal Enthalpies -1288.291819 Eh
Sum of electronic and thermal Free Energies -1288.367157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2284 2.4789 2.7577 8.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1647 -130.4832 -123.3165 2.6542 9.1519 -6.4771

JOB |

Energies

Energy Value Units
SCF Done: -1288.66681936 Eh

Energy Value Units
HF -1288.6668194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2284 2.4789 2.7577 8.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1647 -130.4833 -123.3165 2.6542 9.1519 -6.4771

JOB |

Energies

Energy Value Units
SCF Done: -1288.66681936 Eh

Energy Value Units
HF -1288.6668194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2284 2.4789 2.7576 8.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1647 -130.4833 -123.3165 2.6543 9.1519 -6.4771

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1288.72554448 Eh

Energy Value Units
HF -1288.7255445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1239 2.3711 2.7479 7.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9370 -130.1032 -123.2928 2.6423 8.9695 -6.4258

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