GENERAL INFO

Title: dimethachlor_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369578
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H18ClNO2
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: -1171.90751446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5013 4.3924 0.4624 4.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4993 -126.4222 -104.2159 -4.8829 7.0201 -0.0655

JOB |

Energies

Energy Value Units
SCF Done: -1171.90751446 Eh
Zero-point correction 0.290869 Eh
Thermal correction to Energy 0.308924 Eh
Thermal correction to Enthalpy 0.309868 Eh
Thermal correction to Gibbs Free Energy 0.243753 Eh
Sum of electronic and zero-point Energies -1171.616646 Eh
Sum of electronic and thermal Energies -1171.598590 Eh
Sum of electronic and thermal Enthalpies -1171.597646 Eh
Sum of electronic and thermal Free Energies -1171.663761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5013 4.3924 0.4624 4.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4993 -126.4222 -104.2159 -4.8829 7.0201 -0.0655

JOB |

Energies

Energy Value Units
SCF Done: -1171.90751446 Eh

Energy Value Units
HF -1171.9075145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5013 4.3924 0.4624 4.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4993 -126.4222 -104.2159 -4.8829 7.0201 -0.0655

JOB |

Energies

Energy Value Units
SCF Done: -1171.90751446 Eh

Energy Value Units
HF -1171.9075145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5013 4.3924 0.4624 4.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4993 -126.4222 -104.2159 -4.8829 7.0201 -0.0655

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1171.95881413 Eh

Energy Value Units
HF -1171.9588141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5391 4.3694 0.4689 4.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9755 -125.7207 -104.2767 -4.9818 6.8608 0.0810

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