GENERAL INFO

Title: oxadiazon_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365316
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1838.36616272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1265 6.9226 -3.3283 7.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0115 -132.8595 -160.1923 -0.5308 12.2019 8.0654

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Energies

Energy Value Units
SCF Done: -1838.36616272 Eh
Zero-point correction 0.311691 Eh
Thermal correction to Energy 0.334164 Eh
Thermal correction to Enthalpy 0.335108 Eh
Thermal correction to Gibbs Free Energy 0.257973 Eh
Sum of electronic and zero-point Energies -1838.054472 Eh
Sum of electronic and thermal Energies -1838.031999 Eh
Sum of electronic and thermal Enthalpies -1838.031055 Eh
Sum of electronic and thermal Free Energies -1838.108190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1265 6.9226 -3.3283 7.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0115 -132.8595 -160.1923 -0.5308 12.2019 8.0654

JOB |

Energies

Energy Value Units
SCF Done: -1838.36616272 Eh

Energy Value Units
HF -1838.3661627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1265 6.9226 -3.3283 7.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0115 -132.8595 -160.1923 -0.5308 12.2019 8.0654

JOB |

Energies

Energy Value Units
SCF Done: -1838.36616272 Eh

Energy Value Units
HF -1838.3661627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1265 6.9226 -3.3283 7.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0115 -132.8595 -160.1923 -0.5308 12.2019 8.0654

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1838.44042048 Eh

Energy Value Units
HF -1838.4404205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0991 6.9269 -3.3096 7.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0724 -132.9415 -159.5419 -0.4243 11.9438 7.9322

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