GENERAL INFO

Title: oxadiazon_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365324
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: -1838.35314073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3201 0.0577 0.8716 1.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6248 -147.7244 -151.4583 -4.4800 -8.1020 -5.8669

JOB |

Energies

Energy Value Units
SCF Done: -1838.35314073 Eh
Zero-point correction 0.312232 Eh
Thermal correction to Energy 0.334745 Eh
Thermal correction to Enthalpy 0.335689 Eh
Thermal correction to Gibbs Free Energy 0.258487 Eh
Sum of electronic and zero-point Energies -1838.040909 Eh
Sum of electronic and thermal Energies -1838.018396 Eh
Sum of electronic and thermal Enthalpies -1838.017452 Eh
Sum of electronic and thermal Free Energies -1838.094654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3201 0.0577 0.8716 1.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6248 -147.7244 -151.4583 -4.4800 -8.1020 -5.8669

JOB |

Energies

Energy Value Units
SCF Done: -1838.35314073 Eh

Energy Value Units
HF -1838.3531407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3201 0.0577 0.8716 1.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6248 -147.7244 -151.4583 -4.4800 -8.1020 -5.8669

JOB |

Energies

Energy Value Units
SCF Done: -1838.35314073 Eh

Energy Value Units
HF -1838.3531407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3201 0.0577 0.8716 1.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6248 -147.7244 -151.4583 -4.4800 -8.1020 -5.8669

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1838.42865259 Eh

Energy Value Units
HF -1838.4286526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 0.0051 0.9454 1.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4146 -147.3928 -150.6998 -4.3431 -7.6283 -5.7271

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