GENERAL INFO

Title: metolachlor_CONF152_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369402
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: -1250.56100854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6537 -7.1272 2.5521 7.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6475 -143.1615 -115.9798 1.2101 10.1322 -1.0326

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Energies

Energy Value Units
SCF Done: -1250.56100854 Eh
Zero-point correction 0.347641 Eh
Thermal correction to Energy 0.368213 Eh
Thermal correction to Enthalpy 0.369157 Eh
Thermal correction to Gibbs Free Energy 0.298270 Eh
Sum of electronic and zero-point Energies -1250.213367 Eh
Sum of electronic and thermal Energies -1250.192796 Eh
Sum of electronic and thermal Enthalpies -1250.191852 Eh
Sum of electronic and thermal Free Energies -1250.262738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6537 -7.1272 2.5521 7.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6475 -143.1615 -115.9798 1.2101 10.1322 -1.0326

JOB |

Energies

Energy Value Units
SCF Done: -1250.56100854 Eh

Energy Value Units
HF -1250.5610085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6537 -7.1272 2.5521 7.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6475 -143.1615 -115.9798 1.2101 10.1322 -1.0326

JOB |

Energies

Energy Value Units
SCF Done: -1250.56100854 Eh

Energy Value Units
HF -1250.5610085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6537 -7.1272 2.5521 7.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6475 -143.1615 -115.9798 1.2101 10.1322 -1.0326

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.61673441 Eh

Energy Value Units
HF -1250.6167344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6094 -7.0328 2.3975 7.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9350 -142.7121 -115.8254 1.1289 9.6393 -0.9476

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