GENERAL INFO

Title: chlozolinate_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270738
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: -1853.68738605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1049 1.9427 -4.1777 6.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5813 -139.7093 -149.8792 3.9447 -7.6387 16.3840

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Energies

Energy Value Units
SCF Done: -1853.68738605 Eh
Zero-point correction 0.226341 Eh
Thermal correction to Energy 0.246346 Eh
Thermal correction to Enthalpy 0.247290 Eh
Thermal correction to Gibbs Free Energy 0.174453 Eh
Sum of electronic and zero-point Energies -1853.461045 Eh
Sum of electronic and thermal Energies -1853.441040 Eh
Sum of electronic and thermal Enthalpies -1853.440096 Eh
Sum of electronic and thermal Free Energies -1853.512933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1049 1.9427 -4.1777 6.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5813 -139.7092 -149.8792 3.9447 -7.6387 16.3840

JOB |

Energies

Energy Value Units
SCF Done: -1853.68738605 Eh

Energy Value Units
HF -1853.6873861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1049 1.9427 -4.1777 6.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5813 -139.7093 -149.8792 3.9447 -7.6387 16.3840

JOB |

Energies

Energy Value Units
SCF Done: -1853.68738605 Eh

Energy Value Units
HF -1853.6873861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1049 1.9427 -4.1777 6.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5813 -139.7093 -149.8792 3.9447 -7.6387 16.3840

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1853.76289173 Eh

Energy Value Units
HF -1853.7628917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1321 1.8492 -4.1843 6.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5648 -139.1866 -149.2087 3.6930 -7.8436 16.0496

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