GENERAL INFO

Title: chloridazon_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403201
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1085.77717731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4529 6.8995 1.0597 7.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0624 -95.4643 -92.5696 -16.7366 -2.6265 -5.7916

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Energies

Energy Value Units
SCF Done: -1085.77717731 Eh
Zero-point correction 0.167748 Eh
Thermal correction to Energy 0.180491 Eh
Thermal correction to Enthalpy 0.181435 Eh
Thermal correction to Gibbs Free Energy 0.127402 Eh
Sum of electronic and zero-point Energies -1085.609430 Eh
Sum of electronic and thermal Energies -1085.596686 Eh
Sum of electronic and thermal Enthalpies -1085.595742 Eh
Sum of electronic and thermal Free Energies -1085.649776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4529 6.8995 1.0597 7.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0624 -95.4643 -92.5696 -16.7366 -2.6265 -5.7916

JOB |

Energies

Energy Value Units
SCF Done: -1085.77717731 Eh

Energy Value Units
HF -1085.7771773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4529 6.8995 1.0597 7.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0624 -95.4643 -92.5696 -16.7366 -2.6265 -5.7916

JOB |

Energies

Energy Value Units
SCF Done: -1085.77717731 Eh

Energy Value Units
HF -1085.7771773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4529 6.8995 1.0597 7.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0624 -95.4643 -92.5696 -16.7366 -2.6265 -5.7916

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1085.82643646 Eh

Energy Value Units
HF -1085.8264365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4477 6.8328 1.0557 7.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4049 -95.1320 -92.2337 -16.6229 -2.6371 -5.6336

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