GENERAL INFO

Title: chlozolinate_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270742
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2NO5
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: -1853.68721450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7196 1.1217 -0.4153 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4067 -128.0177 -154.2305 10.1314 2.8810 -16.1066

JOB |

Energies

Energy Value Units
SCF Done: -1853.68721450 Eh
Zero-point correction 0.226194 Eh
Thermal correction to Energy 0.246232 Eh
Thermal correction to Enthalpy 0.247177 Eh
Thermal correction to Gibbs Free Energy 0.173695 Eh
Sum of electronic and zero-point Energies -1853.461021 Eh
Sum of electronic and thermal Energies -1853.440982 Eh
Sum of electronic and thermal Enthalpies -1853.440038 Eh
Sum of electronic and thermal Free Energies -1853.513519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7196 1.1217 -0.4153 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4067 -128.0176 -154.2305 10.1314 2.8810 -16.1066

JOB |

Energies

Energy Value Units
SCF Done: -1853.68721450 Eh

Energy Value Units
HF -1853.6872145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7196 1.1217 -0.4153 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4067 -128.0176 -154.2305 10.1314 2.8810 -16.1066

JOB |

Energies

Energy Value Units
SCF Done: -1853.68721450 Eh

Energy Value Units
HF -1853.6872145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7196 1.1217 -0.4153 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4067 -128.0176 -154.2305 10.1314 2.8810 -16.1066

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1853.76253855 Eh

Energy Value Units
HF -1853.7625385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7348 1.1726 -0.2900 2.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3728 -127.8598 -153.4687 10.1942 3.2615 -16.0114

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