GENERAL INFO

Title: pethoxamid_CONF368_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369358
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: -1288.66693347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5916 -8.3129 4.3765 9.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6586 -138.6277 -125.1036 -9.9321 9.7995 4.9821

JOB |

Energies

Energy Value Units
SCF Done: -1288.66693347 Eh
Zero-point correction 0.352870 Eh
Thermal correction to Energy 0.374091 Eh
Thermal correction to Enthalpy 0.375035 Eh
Thermal correction to Gibbs Free Energy 0.301399 Eh
Sum of electronic and zero-point Energies -1288.314063 Eh
Sum of electronic and thermal Energies -1288.292843 Eh
Sum of electronic and thermal Enthalpies -1288.291899 Eh
Sum of electronic and thermal Free Energies -1288.365534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5916 -8.3129 4.3765 9.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6586 -138.6277 -125.1036 -9.9321 9.7995 4.9821

JOB |

Energies

Energy Value Units
SCF Done: -1288.66693347 Eh

Energy Value Units
HF -1288.6669335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5916 -8.3129 4.3765 9.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6586 -138.6277 -125.1036 -9.9321 9.7995 4.9821

JOB |

Energies

Energy Value Units
SCF Done: -1288.66693347 Eh

Energy Value Units
HF -1288.6669335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5916 -8.3129 4.3765 9.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6586 -138.6277 -125.1036 -9.9321 9.7995 4.9821

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1288.72568049 Eh

Energy Value Units
HF -1288.7256805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5140 -8.1456 4.2782 9.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5592 -138.6237 -124.9330 -9.5332 9.5109 4.8939

Report data Creative Commons License
This HTML file Creative Commons License