GENERAL INFO

Title: clomeprop_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378138
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO2
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: -1744.67641673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5762 0.0756 2.5120 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3241 -131.5876 -139.3090 6.7579 -5.0564 -4.9770

JOB |

Energies

Energy Value Units
SCF Done: -1744.67641673 Eh
Zero-point correction 0.276797 Eh
Thermal correction to Energy 0.296617 Eh
Thermal correction to Enthalpy 0.297561 Eh
Thermal correction to Gibbs Free Energy 0.225491 Eh
Sum of electronic and zero-point Energies -1744.399619 Eh
Sum of electronic and thermal Energies -1744.379799 Eh
Sum of electronic and thermal Enthalpies -1744.378855 Eh
Sum of electronic and thermal Free Energies -1744.450925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5762 0.0756 2.5120 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3241 -131.5876 -139.3090 6.7580 -5.0564 -4.9770

JOB |

Energies

Energy Value Units
SCF Done: -1744.67641673 Eh

Energy Value Units
HF -1744.6764167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5762 0.0756 2.5120 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3241 -131.5876 -139.3090 6.7579 -5.0564 -4.9770

JOB |

Energies

Energy Value Units
SCF Done: -1744.67641673 Eh

Energy Value Units
HF -1744.6764167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5762 0.0756 2.5120 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3241 -131.5876 -139.3090 6.7579 -5.0564 -4.9770

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1744.74352749 Eh

Energy Value Units
HF -1744.7435275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5738 0.1814 2.5353 2.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2714 -131.3057 -139.1793 6.9056 -5.1479 -4.7875

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