GENERAL INFO

Title: chloridazon_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403202
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H8ClN3O
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: -1085.75408468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0698 4.3637 0.1936 4.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6478 -93.0056 -95.6102 -11.7486 0.3588 -5.7123

JOB |

Energies

Energy Value Units
SCF Done: -1085.75408468 Eh
Zero-point correction 0.168289 Eh
Thermal correction to Energy 0.180746 Eh
Thermal correction to Enthalpy 0.181690 Eh
Thermal correction to Gibbs Free Energy 0.128734 Eh
Sum of electronic and zero-point Energies -1085.585795 Eh
Sum of electronic and thermal Energies -1085.573339 Eh
Sum of electronic and thermal Enthalpies -1085.572394 Eh
Sum of electronic and thermal Free Energies -1085.625351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0698 4.3637 0.1936 4.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6478 -93.0056 -95.6102 -11.7486 0.3588 -5.7123

JOB |

Energies

Energy Value Units
SCF Done: -1085.75408468 Eh

Energy Value Units
HF -1085.7540847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0698 4.3637 0.1936 4.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6478 -93.0056 -95.6102 -11.7486 0.3588 -5.7123

JOB |

Energies

Energy Value Units
SCF Done: -1085.75408468 Eh

Energy Value Units
HF -1085.7540847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0698 4.3637 0.1936 4.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6478 -93.0056 -95.6102 -11.7486 0.3588 -5.7123

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1085.80461663 Eh

Energy Value Units
HF -1085.8046166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0641 4.2680 0.2117 4.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1424 -92.6968 -95.1676 -11.5454 0.2444 -5.4324

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