GENERAL INFO

Title: zoxamide_CONF88_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273655
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -2129.29485013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6615 7.7453 -4.7804 10.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5889 -144.0304 -147.3024 -23.2984 7.1727 2.2514

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Energies

Energy Value Units
SCF Done: -2129.29485013 Eh
Zero-point correction 0.276699 Eh
Thermal correction to Energy 0.298124 Eh
Thermal correction to Enthalpy 0.299068 Eh
Thermal correction to Gibbs Free Energy 0.223709 Eh
Sum of electronic and zero-point Energies -2129.018151 Eh
Sum of electronic and thermal Energies -2128.996726 Eh
Sum of electronic and thermal Enthalpies -2128.995782 Eh
Sum of electronic and thermal Free Energies -2129.071141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6615 7.7453 -4.7804 10.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5889 -144.0304 -147.3024 -23.2984 7.1727 2.2514

JOB |

Energies

Energy Value Units
SCF Done: -2129.29485013 Eh

Energy Value Units
HF -2129.2948501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6615 7.7453 -4.7804 10.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5889 -144.0304 -147.3024 -23.2984 7.1727 2.2514

JOB |

Energies

Energy Value Units
SCF Done: -2129.29485013 Eh

Energy Value Units
HF -2129.2948501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6615 7.7453 -4.7804 10.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5889 -144.0304 -147.3024 -23.2984 7.1727 2.2514

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2129.35777395 Eh

Energy Value Units
HF -2129.3577739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6137 7.6896 -4.7358 10.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0664 -143.7832 -146.7226 -22.9910 7.1731 2.2668

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