GENERAL INFO

Title: metolachlor_CONF76_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369395
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H22ClNO2
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: -1250.55401026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2457 -5.1537 -0.6394 6.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9473 -144.4986 -112.2924 -4.4906 0.4623 3.4148

JOB |

Energies

Energy Value Units
SCF Done: -1250.55401026 Eh
Zero-point correction 0.347947 Eh
Thermal correction to Energy 0.368443 Eh
Thermal correction to Enthalpy 0.369387 Eh
Thermal correction to Gibbs Free Energy 0.298795 Eh
Sum of electronic and zero-point Energies -1250.206063 Eh
Sum of electronic and thermal Energies -1250.185568 Eh
Sum of electronic and thermal Enthalpies -1250.184623 Eh
Sum of electronic and thermal Free Energies -1250.255215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2457 -5.1537 -0.6394 6.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9473 -144.4986 -112.2924 -4.4906 0.4623 3.4148

JOB |

Energies

Energy Value Units
SCF Done: -1250.55401026 Eh

Energy Value Units
HF -1250.5540103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2457 -5.1537 -0.6394 6.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9473 -144.4986 -112.2924 -4.4906 0.4623 3.4148

JOB |

Energies

Energy Value Units
SCF Done: -1250.55401026 Eh

Energy Value Units
HF -1250.5540103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2457 -5.1537 -0.6394 6.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9473 -144.4986 -112.2924 -4.4906 0.4623 3.4148

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.60931322 Eh

Energy Value Units
HF -1250.6093132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1314 -5.1813 -0.6122 6.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7889 -143.9134 -112.2645 -3.9909 0.5098 3.2802

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