GENERAL INFO

Title: oxadiazon_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365322
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: -1838.35455574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8985 -1.7172 2.0840 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3699 -143.2146 -151.1241 7.9194 3.7844 -7.4612

JOB |

Energies

Energy Value Units
SCF Done: -1838.35455574 Eh
Zero-point correction 0.312599 Eh
Thermal correction to Energy 0.335084 Eh
Thermal correction to Enthalpy 0.336029 Eh
Thermal correction to Gibbs Free Energy 0.259287 Eh
Sum of electronic and zero-point Energies -1838.041956 Eh
Sum of electronic and thermal Energies -1838.019471 Eh
Sum of electronic and thermal Enthalpies -1838.018527 Eh
Sum of electronic and thermal Free Energies -1838.095269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8985 -1.7172 2.0840 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3699 -143.2146 -151.1241 7.9194 3.7844 -7.4612

JOB |

Energies

Energy Value Units
SCF Done: -1838.35455574 Eh

Energy Value Units
HF -1838.3545557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8985 -1.7172 2.0840 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3699 -143.2146 -151.1241 7.9194 3.7844 -7.4612

JOB |

Energies

Energy Value Units
SCF Done: -1838.35455574 Eh

Energy Value Units
HF -1838.3545557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8985 -1.7172 2.0840 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3698 -143.2146 -151.1241 7.9194 3.7844 -7.4612

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1838.43043527 Eh

Energy Value Units
HF -1838.4304353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8898 -1.7429 2.0679 3.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6838 -143.1316 -150.4381 7.7330 3.6083 -7.2617

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