GENERAL INFO

Title: alachlor_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369670
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: -1211.22832147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7767 0.7262 -0.8814 5.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7129 -109.5735 -120.1255 13.2161 6.8484 -4.9621

JOB |

Energies

Energy Value Units
SCF Done: -1211.22832147 Eh
Zero-point correction 0.320543 Eh
Thermal correction to Energy 0.339522 Eh
Thermal correction to Enthalpy 0.340466 Eh
Thermal correction to Gibbs Free Energy 0.273144 Eh
Sum of electronic and zero-point Energies -1210.907778 Eh
Sum of electronic and thermal Energies -1210.888800 Eh
Sum of electronic and thermal Enthalpies -1210.887855 Eh
Sum of electronic and thermal Free Energies -1210.955177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7767 0.7262 -0.8814 5.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7129 -109.5735 -120.1255 13.2161 6.8484 -4.9621

JOB |

Energies

Energy Value Units
SCF Done: -1211.22832147 Eh

Energy Value Units
HF -1211.2283215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7767 0.7262 -0.8814 5.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7129 -109.5735 -120.1255 13.2161 6.8484 -4.9621

JOB |

Energies

Energy Value Units
SCF Done: -1211.22832147 Eh

Energy Value Units
HF -1211.2283215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7767 0.7262 -0.8814 5.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7129 -109.5735 -120.1255 13.2161 6.8484 -4.9621

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1211.28170380 Eh

Energy Value Units
HF -1211.2817038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7478 0.7563 -0.7987 5.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6155 -109.4846 -119.7327 12.9358 6.5037 -4.6941

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