GENERAL INFO

Title: oxadiazon_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365320
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: -1838.37395251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4132 -2.9819 -3.6588 5.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7602 -137.3128 -157.2729 8.9190 -6.9617 8.9162

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Energies

Energy Value Units
SCF Done: -1838.37395251 Eh
Zero-point correction 0.312107 Eh
Thermal correction to Energy 0.334534 Eh
Thermal correction to Enthalpy 0.335479 Eh
Thermal correction to Gibbs Free Energy 0.258913 Eh
Sum of electronic and zero-point Energies -1838.061845 Eh
Sum of electronic and thermal Energies -1838.039418 Eh
Sum of electronic and thermal Enthalpies -1838.038474 Eh
Sum of electronic and thermal Free Energies -1838.115040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4132 -2.9819 -3.6588 5.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7601 -137.3128 -157.2729 8.9190 -6.9617 8.9162

JOB |

Energies

Energy Value Units
SCF Done: -1838.37395251 Eh

Energy Value Units
HF -1838.3739525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4132 -2.9819 -3.6588 5.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7602 -137.3128 -157.2729 8.9190 -6.9617 8.9162

JOB |

Energies

Energy Value Units
SCF Done: -1838.37395251 Eh

Energy Value Units
HF -1838.3739525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4132 -2.9819 -3.6588 5.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7602 -137.3128 -157.2729 8.9190 -6.9617 8.9162

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1838.44852452 Eh

Energy Value Units
HF -1838.4485245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3827 -3.0053 -3.6446 5.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9338 -137.3350 -156.6128 8.7637 -6.7455 8.7987

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