GENERAL INFO

Title: alachlor_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369674
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1211.23540759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4691 0.6484 -0.5929 5.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7714 -109.8302 -119.7961 12.3766 6.6854 -5.0980

JOB |

Energies

Energy Value Units
SCF Done: -1211.23540759 Eh
Zero-point correction 0.320444 Eh
Thermal correction to Energy 0.339420 Eh
Thermal correction to Enthalpy 0.340364 Eh
Thermal correction to Gibbs Free Energy 0.273213 Eh
Sum of electronic and zero-point Energies -1210.914964 Eh
Sum of electronic and thermal Energies -1210.895987 Eh
Sum of electronic and thermal Enthalpies -1210.895043 Eh
Sum of electronic and thermal Free Energies -1210.962194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4691 0.6484 -0.5929 5.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7713 -109.8302 -119.7961 12.3766 6.6854 -5.0980

JOB |

Energies

Energy Value Units
SCF Done: -1211.23540759 Eh

Energy Value Units
HF -1211.2354076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4691 0.6484 -0.5929 5.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7714 -109.8302 -119.7961 12.3766 6.6854 -5.0980

JOB |

Energies

Energy Value Units
SCF Done: -1211.23540759 Eh

Energy Value Units
HF -1211.2354076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4691 0.6484 -0.5929 5.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7714 -109.8302 -119.7961 12.3766 6.6854 -5.0980

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1211.28909326 Eh

Energy Value Units
HF -1211.2890933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4303 0.6782 -0.5096 5.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6180 -109.7330 -119.4377 12.0781 6.3446 -4.8451

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