GENERAL INFO

Title: oxadiazon_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365317
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: -1838.36581477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7810 -3.2163 -3.9703 5.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8827 -136.0926 -158.2991 8.4956 -7.5141 9.1251

JOB |

Energies

Energy Value Units
SCF Done: -1838.36581477 Eh
Zero-point correction 0.311839 Eh
Thermal correction to Energy 0.334284 Eh
Thermal correction to Enthalpy 0.335228 Eh
Thermal correction to Gibbs Free Energy 0.258562 Eh
Sum of electronic and zero-point Energies -1838.053976 Eh
Sum of electronic and thermal Energies -1838.031531 Eh
Sum of electronic and thermal Enthalpies -1838.030587 Eh
Sum of electronic and thermal Free Energies -1838.107253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7810 -3.2163 -3.9703 5.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8827 -136.0926 -158.2991 8.4956 -7.5141 9.1251

JOB |

Energies

Energy Value Units
SCF Done: -1838.36581477 Eh

Energy Value Units
HF -1838.3658148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7810 -3.2163 -3.9703 5.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8827 -136.0926 -158.2991 8.4956 -7.5141 9.1251

JOB |

Energies

Energy Value Units
SCF Done: -1838.36581477 Eh

Energy Value Units
HF -1838.3658148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7810 -3.2163 -3.9703 5.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8827 -136.0926 -158.2991 8.4956 -7.5141 9.1251

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1838.44007315 Eh

Energy Value Units
HF -1838.4400731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7470 -3.2435 -3.9609 5.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0377 -136.1104 -157.6570 8.3407 -7.2762 9.0214

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