GENERAL INFO

Title: zoxamide_CONF88_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397201
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16Cl3NO2
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: -2129.30208386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4244 7.0192 -3.9398 9.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1730 -143.7916 -146.9814 -21.9468 5.4493 1.7936

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Energies

Energy Value Units
SCF Done: -2129.30208386 Eh
Zero-point correction 0.276835 Eh
Thermal correction to Energy 0.298257 Eh
Thermal correction to Enthalpy 0.299201 Eh
Thermal correction to Gibbs Free Energy 0.224182 Eh
Sum of electronic and zero-point Energies -2129.025249 Eh
Sum of electronic and thermal Energies -2129.003827 Eh
Sum of electronic and thermal Enthalpies -2129.002882 Eh
Sum of electronic and thermal Free Energies -2129.077902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4244 7.0192 -3.9398 9.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1730 -143.7916 -146.9814 -21.9468 5.4493 1.7936

JOB |

Energies

Energy Value Units
SCF Done: -2129.30208386 Eh

Energy Value Units
HF -2129.3020839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4244 7.0192 -3.9398 9.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1730 -143.7916 -146.9814 -21.9468 5.4493 1.7936

JOB |

Energies

Energy Value Units
SCF Done: -2129.30208386 Eh

Energy Value Units
HF -2129.3020839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4244 7.0192 -3.9398 9.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1730 -143.7916 -146.9814 -21.9468 5.4493 1.7936

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2129.36524456 Eh

Energy Value Units
HF -2129.3652446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3739 6.9546 -3.8786 9.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5858 -143.4947 -146.4235 -21.6177 5.4388 1.7833

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