GENERAL INFO

Title: pethoxamid_CONF46_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369353
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1288.65959382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7032 2.5815 3.0549 8.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5575 -131.4857 -122.8591 2.4858 10.5880 -6.7273

JOB |

Energies

Energy Value Units
SCF Done: -1288.65959382 Eh
Zero-point correction 0.352829 Eh
Thermal correction to Energy 0.374121 Eh
Thermal correction to Enthalpy 0.375065 Eh
Thermal correction to Gibbs Free Energy 0.300873 Eh
Sum of electronic and zero-point Energies -1288.306765 Eh
Sum of electronic and thermal Energies -1288.285473 Eh
Sum of electronic and thermal Enthalpies -1288.284529 Eh
Sum of electronic and thermal Free Energies -1288.358720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7032 2.5815 3.0549 8.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5575 -131.4856 -122.8591 2.4858 10.5880 -6.7273

JOB |

Energies

Energy Value Units
SCF Done: -1288.65959382 Eh

Energy Value Units
HF -1288.6595938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7032 2.5815 3.0549 8.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5575 -131.4857 -122.8591 2.4858 10.5880 -6.7273

JOB |

Energies

Energy Value Units
SCF Done: -1288.65959382 Eh

Energy Value Units
HF -1288.6595938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7032 2.5815 3.0549 8.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5575 -131.4857 -122.8591 2.4858 10.5880 -6.7273

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1288.71790111 Eh

Energy Value Units
HF -1288.7179011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6027 2.4785 3.0527 8.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3416 -131.1045 -122.8513 2.4970 10.4291 -6.6868

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