GENERAL INFO

Title: metolachlor_CONF109_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369404
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1250.56147131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9272 3.3798 2.1376 8.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7215 -123.4474 -116.1607 -7.6078 -3.2090 -4.6484

JOB |

Energies

Energy Value Units
SCF Done: -1250.56147131 Eh
Zero-point correction 0.347171 Eh
Thermal correction to Energy 0.367873 Eh
Thermal correction to Enthalpy 0.368817 Eh
Thermal correction to Gibbs Free Energy 0.297590 Eh
Sum of electronic and zero-point Energies -1250.214300 Eh
Sum of electronic and thermal Energies -1250.193598 Eh
Sum of electronic and thermal Enthalpies -1250.192654 Eh
Sum of electronic and thermal Free Energies -1250.263882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9272 3.3798 2.1376 8.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7215 -123.4474 -116.1607 -7.6078 -3.2090 -4.6484

JOB |

Energies

Energy Value Units
SCF Done: -1250.56147131 Eh

Energy Value Units
HF -1250.5614713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9272 3.3798 2.1376 8.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7215 -123.4474 -116.1607 -7.6078 -3.2090 -4.6484

JOB |

Energies

Energy Value Units
SCF Done: -1250.56147131 Eh

Energy Value Units
HF -1250.5614713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9272 3.3798 2.1376 8.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7215 -123.4474 -116.1607 -7.6078 -3.2090 -4.6484

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.61715646 Eh

Energy Value Units
HF -1250.6171565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7620 3.2818 2.0542 8.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6515 -123.3055 -115.9806 -7.5133 -3.1972 -4.4122

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