GENERAL INFO

Title: pethoxamid_CONF363_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369354
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: -1288.65935957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2524 -8.9256 5.0776 10.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9257 -137.6945 -125.3844 -11.7176 11.3197 5.2201

JOB |

Energies

Energy Value Units
SCF Done: -1288.65935957 Eh
Zero-point correction 0.352778 Eh
Thermal correction to Energy 0.374056 Eh
Thermal correction to Enthalpy 0.375000 Eh
Thermal correction to Gibbs Free Energy 0.300822 Eh
Sum of electronic and zero-point Energies -1288.306582 Eh
Sum of electronic and thermal Energies -1288.285303 Eh
Sum of electronic and thermal Enthalpies -1288.284359 Eh
Sum of electronic and thermal Free Energies -1288.358537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2524 -8.9256 5.0776 10.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9258 -137.6946 -125.3844 -11.7176 11.3197 5.2201

JOB |

Energies

Energy Value Units
SCF Done: -1288.65935957 Eh

Energy Value Units
HF -1288.6593596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2524 -8.9256 5.0776 10.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9257 -137.6946 -125.3844 -11.7176 11.3197 5.2201

JOB |

Energies

Energy Value Units
SCF Done: -1288.65935957 Eh

Energy Value Units
HF -1288.6593596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2524 -8.9256 5.0776 10.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9257 -137.6946 -125.3844 -11.7176 11.3197 5.2201

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1288.71773307 Eh

Energy Value Units
HF -1288.7177331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1748 -8.7612 4.9742 10.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7999 -137.7157 -125.2100 -11.3590 11.0132 5.1703

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