GENERAL INFO

Title: metolachlor_CONF92_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369400
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: -1250.56098198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1839 -5.9082 0.0136 6.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1957 -143.9274 -116.6755 7.4277 -8.7047 6.0261

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Energies

Energy Value Units
SCF Done: -1250.56098198 Eh
Zero-point correction 0.347429 Eh
Thermal correction to Energy 0.368172 Eh
Thermal correction to Enthalpy 0.369116 Eh
Thermal correction to Gibbs Free Energy 0.297936 Eh
Sum of electronic and zero-point Energies -1250.213553 Eh
Sum of electronic and thermal Energies -1250.192810 Eh
Sum of electronic and thermal Enthalpies -1250.191866 Eh
Sum of electronic and thermal Free Energies -1250.263046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1839 -5.9082 0.0136 6.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1957 -143.9274 -116.6755 7.4277 -8.7047 6.0261

JOB |

Energies

Energy Value Units
SCF Done: -1250.56098198 Eh

Energy Value Units
HF -1250.560982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1839 -5.9082 0.0136 6.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1957 -143.9274 -116.6755 7.4277 -8.7047 6.0261

JOB |

Energies

Energy Value Units
SCF Done: -1250.56098198 Eh

Energy Value Units
HF -1250.560982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1839 -5.9082 0.0136 6.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1957 -143.9274 -116.6755 7.4277 -8.7047 6.0261

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.61664478 Eh

Energy Value Units
HF -1250.6166448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1414 -5.8775 0.0665 5.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4927 -143.4665 -116.5844 7.0213 -8.3352 5.8842

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