GENERAL INFO

Title: zoxamide_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397205
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: -2129.30160290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4240 -1.1033 -0.5818 2.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2393 -156.6272 -139.8914 25.2974 -2.5675 6.1501

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Energies

Energy Value Units
SCF Done: -2129.30160290 Eh
Zero-point correction 0.276795 Eh
Thermal correction to Energy 0.298063 Eh
Thermal correction to Enthalpy 0.299008 Eh
Thermal correction to Gibbs Free Energy 0.224761 Eh
Sum of electronic and zero-point Energies -2129.024808 Eh
Sum of electronic and thermal Energies -2129.003539 Eh
Sum of electronic and thermal Enthalpies -2129.002595 Eh
Sum of electronic and thermal Free Energies -2129.076842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4240 -1.1033 -0.5818 2.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2393 -156.6272 -139.8914 25.2974 -2.5675 6.1501

JOB |

Energies

Energy Value Units
SCF Done: -2129.30160290 Eh

Energy Value Units
HF -2129.3016029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4240 -1.1033 -0.5818 2.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2393 -156.6272 -139.8914 25.2974 -2.5675 6.1501

JOB |

Energies

Energy Value Units
SCF Done: -2129.30160290 Eh

Energy Value Units
HF -2129.3016029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4240 -1.1033 -0.5818 2.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2393 -156.6272 -139.8914 25.2974 -2.5675 6.1501

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2129.36465619 Eh

Energy Value Units
HF -2129.3646562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4082 -1.0720 -0.5901 2.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1255 -156.1746 -139.3096 24.8362 -2.4167 5.9999

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