GENERAL INFO

Title: chloridazon_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403200
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1085.77691320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8141 7.6248 1.2892 8.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2857 -96.7094 -91.3121 -17.5513 -3.2144 -5.4728

JOB |

Energies

Energy Value Units
SCF Done: -1085.77691320 Eh
Zero-point correction 0.167738 Eh
Thermal correction to Energy 0.180520 Eh
Thermal correction to Enthalpy 0.181464 Eh
Thermal correction to Gibbs Free Energy 0.126956 Eh
Sum of electronic and zero-point Energies -1085.609175 Eh
Sum of electronic and thermal Energies -1085.596394 Eh
Sum of electronic and thermal Enthalpies -1085.595449 Eh
Sum of electronic and thermal Free Energies -1085.649957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8141 7.6248 1.2892 8.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2857 -96.7094 -91.3121 -17.5513 -3.2144 -5.4728

JOB |

Energies

Energy Value Units
SCF Done: -1085.77691320 Eh

Energy Value Units
HF -1085.7769132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8141 7.6248 1.2892 8.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2857 -96.7094 -91.3121 -17.5513 -3.2144 -5.4728

JOB |

Energies

Energy Value Units
SCF Done: -1085.77691320 Eh

Energy Value Units
HF -1085.7769132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8141 7.6248 1.2892 8.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2857 -96.7094 -91.3121 -17.5513 -3.2144 -5.4728

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1085.82590687 Eh

Energy Value Units
HF -1085.8259069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8109 7.5747 1.2813 8.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5459 -96.3626 -90.9963 -17.4588 -3.1968 -5.3543

Report data Creative Commons License
This HTML file Creative Commons License