GENERAL INFO

Title: alachlor_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369675
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: -1211.23681281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5678 1.4605 -0.6401 4.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4881 -121.7142 -119.9965 -9.8537 0.9971 6.2573

JOB |

Energies

Energy Value Units
SCF Done: -1211.23681281 Eh
Zero-point correction 0.320625 Eh
Thermal correction to Energy 0.339662 Eh
Thermal correction to Enthalpy 0.340606 Eh
Thermal correction to Gibbs Free Energy 0.273286 Eh
Sum of electronic and zero-point Energies -1210.916188 Eh
Sum of electronic and thermal Energies -1210.897151 Eh
Sum of electronic and thermal Enthalpies -1210.896207 Eh
Sum of electronic and thermal Free Energies -1210.963527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5678 1.4605 -0.6401 4.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4881 -121.7142 -119.9965 -9.8536 0.9971 6.2573

JOB |

Energies

Energy Value Units
SCF Done: -1211.23681281 Eh

Energy Value Units
HF -1211.2368128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5678 1.4605 -0.6401 4.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4881 -121.7142 -119.9965 -9.8537 0.9971 6.2573

JOB |

Energies

Energy Value Units
SCF Done: -1211.23681281 Eh

Energy Value Units
HF -1211.2368128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5678 1.4605 -0.6401 4.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4881 -121.7142 -119.9965 -9.8537 0.9971 6.2573

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1211.29033778 Eh

Energy Value Units
HF -1211.2903378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4969 1.4881 -0.6659 4.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6252 -121.4323 -119.4743 -9.8622 0.9116 5.8609

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