GENERAL INFO

Title: pethoxamid_CONF76_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369351
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: -1288.65913043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6140 4.8341 3.7572 7.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9314 -142.3802 -124.1571 16.5824 -1.0143 -8.9231

JOB |

Energies

Energy Value Units
SCF Done: -1288.65913043 Eh
Zero-point correction 0.352716 Eh
Thermal correction to Energy 0.373987 Eh
Thermal correction to Enthalpy 0.374932 Eh
Thermal correction to Gibbs Free Energy 0.301107 Eh
Sum of electronic and zero-point Energies -1288.306414 Eh
Sum of electronic and thermal Energies -1288.285143 Eh
Sum of electronic and thermal Enthalpies -1288.284199 Eh
Sum of electronic and thermal Free Energies -1288.358023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6140 4.8341 3.7572 7.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9314 -142.3802 -124.1571 16.5824 -1.0143 -8.9231

JOB |

Energies

Energy Value Units
SCF Done: -1288.65913043 Eh

Energy Value Units
HF -1288.6591304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6139 4.8341 3.7572 7.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9314 -142.3802 -124.1571 16.5824 -1.0143 -8.9231

JOB |

Energies

Energy Value Units
SCF Done: -1288.65913043 Eh

Energy Value Units
HF -1288.6591304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6139 4.8341 3.7572 7.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9314 -142.3802 -124.1571 16.5824 -1.0143 -8.9231

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1288.71750484 Eh

Energy Value Units
HF -1288.7175048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5500 4.8408 3.7117 7.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1353 -142.0788 -124.0579 16.1777 -0.9855 -8.8909

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