GENERAL INFO

Title: oxaziclomefone_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379741
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19Cl2NO2
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: -1899.54445915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7325 6.5181 3.2779 7.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0484 -146.7529 -165.3288 -5.9496 -0.2251 -0.8305

JOB |

Energies

Energy Value Units
SCF Done: -1899.54445915 Eh
Zero-point correction 0.345828 Eh
Thermal correction to Energy 0.368652 Eh
Thermal correction to Enthalpy 0.369596 Eh
Thermal correction to Gibbs Free Energy 0.291917 Eh
Sum of electronic and zero-point Energies -1899.198631 Eh
Sum of electronic and thermal Energies -1899.175807 Eh
Sum of electronic and thermal Enthalpies -1899.174863 Eh
Sum of electronic and thermal Free Energies -1899.252542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7325 6.5181 3.2779 7.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0484 -146.7529 -165.3288 -5.9496 -0.2251 -0.8305

JOB |

Energies

Energy Value Units
SCF Done: -1899.54445915 Eh

Energy Value Units
HF -1899.5444592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7325 6.5181 3.2779 7.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0484 -146.7529 -165.3288 -5.9496 -0.2251 -0.8305

JOB |

Energies

Energy Value Units
SCF Done: -1899.54445915 Eh

Energy Value Units
HF -1899.5444592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7325 6.5181 3.2779 7.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0484 -146.7529 -165.3288 -5.9496 -0.2251 -0.8305

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1899.62059685 Eh

Energy Value Units
HF -1899.6205969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7453 6.5918 3.2690 7.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0003 -146.4514 -165.1413 -5.6384 -0.2198 -0.6836

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