GENERAL INFO

Title: alachlor_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369668
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: -1211.22758139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4886 -1.6928 1.0090 8.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8646 -107.9692 -107.2527 -2.9297 0.0437 0.5604

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Energies

Energy Value Units
SCF Done: -1211.22758139 Eh
Zero-point correction 0.319123 Eh
Thermal correction to Energy 0.338633 Eh
Thermal correction to Enthalpy 0.339577 Eh
Thermal correction to Gibbs Free Energy 0.270055 Eh
Sum of electronic and zero-point Energies -1210.908458 Eh
Sum of electronic and thermal Energies -1210.888949 Eh
Sum of electronic and thermal Enthalpies -1210.888005 Eh
Sum of electronic and thermal Free Energies -1210.957526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4886 -1.6928 1.0090 8.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8646 -107.9692 -107.2527 -2.9297 0.0437 0.5604

JOB |

Energies

Energy Value Units
SCF Done: -1211.22758139 Eh

Energy Value Units
HF -1211.2275814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4886 -1.6928 1.0090 8.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8646 -107.9692 -107.2527 -2.9297 0.0437 0.5604

JOB |

Energies

Energy Value Units
SCF Done: -1211.22758139 Eh

Energy Value Units
HF -1211.2275814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4886 -1.6928 1.0090 8.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8646 -107.9692 -107.2527 -2.9297 0.0437 0.5604

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1211.28113099 Eh

Energy Value Units
HF -1211.281131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3260 -1.6422 0.9289 8.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4790 -108.0254 -107.3098 -2.8611 -0.0046 0.2731

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