GENERAL INFO

Title: chlozolinate_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397588
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: -1853.69190300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2783 1.6399 -3.8620 5.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2156 -138.7732 -149.9113 3.0143 -6.2765 14.5741

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Energies

Energy Value Units
SCF Done: -1853.69190300 Eh
Zero-point correction 0.226692 Eh
Thermal correction to Energy 0.246654 Eh
Thermal correction to Enthalpy 0.247598 Eh
Thermal correction to Gibbs Free Energy 0.174980 Eh
Sum of electronic and zero-point Energies -1853.465211 Eh
Sum of electronic and thermal Energies -1853.445249 Eh
Sum of electronic and thermal Enthalpies -1853.444305 Eh
Sum of electronic and thermal Free Energies -1853.516923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2783 1.6399 -3.8620 5.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2156 -138.7732 -149.9113 3.0143 -6.2765 14.5741

JOB |

Energies

Energy Value Units
SCF Done: -1853.69190300 Eh

Energy Value Units
HF -1853.691903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2783 1.6399 -3.8620 5.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2156 -138.7732 -149.9113 3.0143 -6.2765 14.5741

JOB |

Energies

Energy Value Units
SCF Done: -1853.69190300 Eh

Energy Value Units
HF -1853.691903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2783 1.6399 -3.8620 5.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2156 -138.7732 -149.9113 3.0143 -6.2765 14.5741

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1853.76777000 Eh

Energy Value Units
HF -1853.76777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3084 1.5408 -3.8573 5.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1619 -138.2683 -149.2064 2.7440 -6.4745 14.2274

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