GENERAL INFO

Title: oxadiazon_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365325
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

JOB |

Energies

Energy Value Units
SCF Done: -1838.35334406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3849 5.4253 -1.7061 5.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9843 -139.7290 -152.6770 -2.3264 6.6898 8.2102

JOB |

Energies

Energy Value Units
SCF Done: -1838.35334406 Eh
Zero-point correction 0.312521 Eh
Thermal correction to Energy 0.335018 Eh
Thermal correction to Enthalpy 0.335963 Eh
Thermal correction to Gibbs Free Energy 0.258969 Eh
Sum of electronic and zero-point Energies -1838.040823 Eh
Sum of electronic and thermal Energies -1838.018326 Eh
Sum of electronic and thermal Enthalpies -1838.017381 Eh
Sum of electronic and thermal Free Energies -1838.094375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3849 5.4253 -1.7061 5.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9843 -139.7290 -152.6771 -2.3264 6.6898 8.2102

JOB |

Energies

Energy Value Units
SCF Done: -1838.35334406 Eh

Energy Value Units
HF -1838.3533441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3849 5.4253 -1.7061 5.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9843 -139.7290 -152.6771 -2.3264 6.6898 8.2102

JOB |

Energies

Energy Value Units
SCF Done: -1838.35334406 Eh

Energy Value Units
HF -1838.3533441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3849 5.4253 -1.7061 5.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9843 -139.7290 -152.6771 -2.3264 6.6898 8.2102

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1838.42922579 Eh

Energy Value Units
HF -1838.4292258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3839 5.3933 -1.6523 5.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1321 -139.7033 -152.0351 -2.1044 6.5870 7.9698

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