GENERAL INFO

Title: alachlor_CONF48_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369669
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H20ClNO2
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: -1211.22790538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8844 -0.0421 0.0876 5.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9949 -111.3326 -117.4169 -10.9075 4.7182 9.3596

JOB |

Energies

Energy Value Units
SCF Done: -1211.22790538 Eh
Zero-point correction 0.320416 Eh
Thermal correction to Energy 0.339529 Eh
Thermal correction to Enthalpy 0.340474 Eh
Thermal correction to Gibbs Free Energy 0.271846 Eh
Sum of electronic and zero-point Energies -1210.907490 Eh
Sum of electronic and thermal Energies -1210.888376 Eh
Sum of electronic and thermal Enthalpies -1210.887432 Eh
Sum of electronic and thermal Free Energies -1210.956060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8844 -0.0421 0.0876 5.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9949 -111.3326 -117.4169 -10.9075 4.7182 9.3596

JOB |

Energies

Energy Value Units
SCF Done: -1211.22790538 Eh

Energy Value Units
HF -1211.2279054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8844 -0.0421 0.0876 5.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9949 -111.3326 -117.4169 -10.9075 4.7182 9.3596

JOB |

Energies

Energy Value Units
SCF Done: -1211.22790538 Eh

Energy Value Units
HF -1211.2279054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8844 -0.0421 0.0876 5.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9949 -111.3326 -117.4169 -10.9075 4.7182 9.3596

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1211.28126490 Eh

Energy Value Units
HF -1211.2812649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8526 0.0193 0.0170 5.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9058 -111.1773 -117.0713 -10.5804 4.4597 9.0298

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