GENERAL INFO

Title: oxadiazon_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365323
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: -1838.35391503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7365 -2.0330 2.4338 3.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6840 -141.1676 -153.3848 -8.0244 -3.7511 -6.8397

JOB |

Energies

Energy Value Units
SCF Done: -1838.35391503 Eh
Zero-point correction 0.312552 Eh
Thermal correction to Energy 0.335070 Eh
Thermal correction to Enthalpy 0.336014 Eh
Thermal correction to Gibbs Free Energy 0.259054 Eh
Sum of electronic and zero-point Energies -1838.041363 Eh
Sum of electronic and thermal Energies -1838.018845 Eh
Sum of electronic and thermal Enthalpies -1838.017901 Eh
Sum of electronic and thermal Free Energies -1838.094861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7365 -2.0330 2.4338 3.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6840 -141.1676 -153.3848 -8.0244 -3.7510 -6.8397

JOB |

Energies

Energy Value Units
SCF Done: -1838.35391503 Eh

Energy Value Units
HF -1838.353915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7365 -2.0330 2.4338 3.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6840 -141.1676 -153.3848 -8.0244 -3.7510 -6.8397

JOB |

Energies

Energy Value Units
SCF Done: -1838.35391503 Eh

Energy Value Units
HF -1838.353915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7365 -2.0330 2.4338 3.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6840 -141.1676 -153.3848 -8.0244 -3.7511 -6.8397

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1838.42981074 Eh

Energy Value Units
HF -1838.4298107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7238 -2.0512 2.3916 3.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9476 -141.1297 -152.6758 -7.8529 -3.6402 -6.6899

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