GENERAL INFO

Title: chlozolinate_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270747
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1853.69229311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1561 1.1436 -0.9999 1.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9518 -125.3275 -152.5510 8.4497 1.5354 -13.3040

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Energies

Energy Value Units
SCF Done: -1853.69229311 Eh
Zero-point correction 0.226418 Eh
Thermal correction to Energy 0.246465 Eh
Thermal correction to Enthalpy 0.247409 Eh
Thermal correction to Gibbs Free Energy 0.174244 Eh
Sum of electronic and zero-point Energies -1853.465875 Eh
Sum of electronic and thermal Energies -1853.445828 Eh
Sum of electronic and thermal Enthalpies -1853.444884 Eh
Sum of electronic and thermal Free Energies -1853.518049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1561 1.1436 -0.9999 1.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9518 -125.3275 -152.5510 8.4497 1.5354 -13.3040

JOB |

Energies

Energy Value Units
SCF Done: -1853.69229311 Eh

Energy Value Units
HF -1853.6922931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1561 1.1436 -0.9999 1.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9518 -125.3275 -152.5510 8.4497 1.5354 -13.3040

JOB |

Energies

Energy Value Units
SCF Done: -1853.69229311 Eh

Energy Value Units
HF -1853.6922931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1561 1.1436 -0.9999 1.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9518 -125.3275 -152.5510 8.4497 1.5354 -13.3040

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1853.76791918 Eh

Energy Value Units
HF -1853.7679192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1541 1.1772 -0.8911 1.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9192 -125.1781 -151.7738 8.4549 1.8561 -13.2370

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