GENERAL INFO

Title: chlozolinate_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397585
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: -1853.68724481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7039 0.9333 0.6703 2.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9131 -126.9681 -154.6673 3.9334 11.0117 14.4673

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Energies

Energy Value Units
SCF Done: -1853.68724481 Eh
Zero-point correction 0.226213 Eh
Thermal correction to Energy 0.246212 Eh
Thermal correction to Enthalpy 0.247156 Eh
Thermal correction to Gibbs Free Energy 0.174373 Eh
Sum of electronic and zero-point Energies -1853.461031 Eh
Sum of electronic and thermal Energies -1853.441033 Eh
Sum of electronic and thermal Enthalpies -1853.440088 Eh
Sum of electronic and thermal Free Energies -1853.512872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7039 0.9333 0.6703 2.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9131 -126.9681 -154.6673 3.9334 11.0117 14.4673

JOB |

Energies

Energy Value Units
SCF Done: -1853.68724481 Eh

Energy Value Units
HF -1853.6872448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7039 0.9333 0.6703 2.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9131 -126.9681 -154.6673 3.9334 11.0116 14.4673

JOB |

Energies

Energy Value Units
SCF Done: -1853.68724481 Eh

Energy Value Units
HF -1853.6872448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7039 0.9333 0.6703 2.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9131 -126.9681 -154.6673 3.9334 11.0117 14.4673

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1853.76258100 Eh

Energy Value Units
HF -1853.762581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7106 0.8682 0.7907 2.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9471 -126.6966 -153.9494 3.6517 11.3365 14.3223

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