GENERAL INFO

Title: oxadiazon_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365319
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: -1838.37378839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0063 7.3304 -2.6323 8.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5720 -136.9702 -156.1258 -3.0734 9.5439 10.5553

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Energies

Energy Value Units
SCF Done: -1838.37378839 Eh
Zero-point correction 0.312027 Eh
Thermal correction to Energy 0.334469 Eh
Thermal correction to Enthalpy 0.335413 Eh
Thermal correction to Gibbs Free Energy 0.258485 Eh
Sum of electronic and zero-point Energies -1838.061761 Eh
Sum of electronic and thermal Energies -1838.039320 Eh
Sum of electronic and thermal Enthalpies -1838.038376 Eh
Sum of electronic and thermal Free Energies -1838.115304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0063 7.3304 -2.6323 8.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5720 -136.9702 -156.1258 -3.0734 9.5439 10.5553

JOB |

Energies

Energy Value Units
SCF Done: -1838.37378839 Eh

Energy Value Units
HF -1838.3737884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0063 7.3304 -2.6323 8.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5720 -136.9702 -156.1258 -3.0734 9.5439 10.5553

JOB |

Energies

Energy Value Units
SCF Done: -1838.37378839 Eh

Energy Value Units
HF -1838.3737884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0063 7.3304 -2.6323 8.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5720 -136.9702 -156.1258 -3.0734 9.5439 10.5553

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1838.44841429 Eh

Energy Value Units
HF -1838.4484143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9835 7.3180 -2.5783 8.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6324 -137.0331 -155.4963 -2.8784 9.4183 10.3723

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