GENERAL INFO

Title: pethoxamid_CONF113_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369359
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: -1288.66725630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2214 4.8743 3.2829 7.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6035 -142.1918 -124.2990 14.6478 -1.0619 -8.4128

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Energies

Energy Value Units
SCF Done: -1288.66725630 Eh
Zero-point correction 0.352449 Eh
Thermal correction to Energy 0.373893 Eh
Thermal correction to Enthalpy 0.374837 Eh
Thermal correction to Gibbs Free Energy 0.300190 Eh
Sum of electronic and zero-point Energies -1288.314808 Eh
Sum of electronic and thermal Energies -1288.293364 Eh
Sum of electronic and thermal Enthalpies -1288.292419 Eh
Sum of electronic and thermal Free Energies -1288.367066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2214 4.8743 3.2829 7.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6035 -142.1918 -124.2990 14.6478 -1.0619 -8.4128

JOB |

Energies

Energy Value Units
SCF Done: -1288.66725630 Eh

Energy Value Units
HF -1288.6672563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2214 4.8743 3.2829 7.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6035 -142.1918 -124.2990 14.6478 -1.0619 -8.4128

JOB |

Energies

Energy Value Units
SCF Done: -1288.66725630 Eh

Energy Value Units
HF -1288.6672563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2214 4.8743 3.2829 7.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6035 -142.1918 -124.2990 14.6478 -1.0619 -8.4128

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1288.72602145 Eh

Energy Value Units
HF -1288.7260215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1551 4.8623 3.2375 7.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8489 -141.8314 -124.1940 14.2701 -1.0664 -8.3433

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