GENERAL INFO

Title: propyzamide_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378762
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11Cl2NO
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: -1514.47808155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7906 5.3736 -2.6718 6.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4089 -109.7812 -111.8334 -9.0211 4.3578 4.5816

JOB |

Energies

Energy Value Units
SCF Done: -1514.47808155 Eh
Zero-point correction 0.200860 Eh
Thermal correction to Energy 0.216908 Eh
Thermal correction to Enthalpy 0.217852 Eh
Thermal correction to Gibbs Free Energy 0.156072 Eh
Sum of electronic and zero-point Energies -1514.277221 Eh
Sum of electronic and thermal Energies -1514.261173 Eh
Sum of electronic and thermal Enthalpies -1514.260229 Eh
Sum of electronic and thermal Free Energies -1514.322010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7906 5.3736 -2.6718 6.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4089 -109.7812 -111.8334 -9.0211 4.3578 4.5816

JOB |

Energies

Energy Value Units
SCF Done: -1514.47808155 Eh

Energy Value Units
HF -1514.4780816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7906 5.3736 -2.6718 6.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4089 -109.7812 -111.8334 -9.0211 4.3578 4.5816

JOB |

Energies

Energy Value Units
SCF Done: -1514.47808155 Eh

Energy Value Units
HF -1514.4780816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7906 5.3736 -2.6718 6.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4089 -109.7812 -111.8334 -9.0211 4.3578 4.5816

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1514.52806952 Eh

Energy Value Units
HF -1514.5280695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7748 5.3413 -2.6393 6.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4925 -109.6142 -111.3825 -9.0105 4.3206 4.5359

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