GENERAL INFO

Title: dimethachlor_CONF122_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369579
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: -1171.90714041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2207 -7.9435 -0.5235 9.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4945 -122.1878 -101.4367 13.7309 5.2684 0.6911

JOB |

Energies

Energy Value Units
SCF Done: -1171.90714041 Eh
Zero-point correction 0.290506 Eh
Thermal correction to Energy 0.308617 Eh
Thermal correction to Enthalpy 0.309562 Eh
Thermal correction to Gibbs Free Energy 0.243625 Eh
Sum of electronic and zero-point Energies -1171.616635 Eh
Sum of electronic and thermal Energies -1171.598523 Eh
Sum of electronic and thermal Enthalpies -1171.597579 Eh
Sum of electronic and thermal Free Energies -1171.663515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2207 -7.9435 -0.5236 9.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4945 -122.1878 -101.4367 13.7309 5.2684 0.6911

JOB |

Energies

Energy Value Units
SCF Done: -1171.90714041 Eh

Energy Value Units
HF -1171.9071404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2207 -7.9435 -0.5235 9.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4945 -122.1878 -101.4367 13.7309 5.2684 0.6911

JOB |

Energies

Energy Value Units
SCF Done: -1171.90714041 Eh

Energy Value Units
HF -1171.9071404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2207 -7.9435 -0.5235 9.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4945 -122.1878 -101.4367 13.7309 5.2684 0.6911

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1171.95857648 Eh

Energy Value Units
HF -1171.9585765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1128 -7.7548 -0.4784 8.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4360 -122.1139 -101.4726 13.2739 5.1668 0.6320

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