GENERAL INFO

Title: oxadiazon_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365318
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18Cl2N2O3
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: -1838.37375129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1678 -3.8611 -3.9594 5.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1765 -133.5341 -161.1267 7.7493 -7.7418 4.6515

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Energies

Energy Value Units
SCF Done: -1838.37375129 Eh
Zero-point correction 0.311826 Eh
Thermal correction to Energy 0.334375 Eh
Thermal correction to Enthalpy 0.335319 Eh
Thermal correction to Gibbs Free Energy 0.257826 Eh
Sum of electronic and zero-point Energies -1838.061925 Eh
Sum of electronic and thermal Energies -1838.039376 Eh
Sum of electronic and thermal Enthalpies -1838.038432 Eh
Sum of electronic and thermal Free Energies -1838.115926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1678 -3.8611 -3.9594 5.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1765 -133.5341 -161.1267 7.7493 -7.7418 4.6515

JOB |

Energies

Energy Value Units
SCF Done: -1838.37375129 Eh

Energy Value Units
HF -1838.3737513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1678 -3.8611 -3.9594 5.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1765 -133.5341 -161.1267 7.7493 -7.7418 4.6515

JOB |

Energies

Energy Value Units
SCF Done: -1838.37375129 Eh

Energy Value Units
HF -1838.3737513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1678 -3.8611 -3.9594 5.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1765 -133.5341 -161.1267 7.7493 -7.7418 4.6515

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1838.44831075 Eh

Energy Value Units
HF -1838.4483108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1327 -3.8751 -3.9147 5.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2902 -133.5993 -160.4431 7.6504 -7.5817 4.5982

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