GENERAL INFO

Title: zoxamide_CONF59_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397203
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: -2129.30143194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0410 -8.0111 1.4139 8.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2368 -144.2723 -145.5293 -21.8342 11.0967 1.9657

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Energies

Energy Value Units
SCF Done: -2129.30143194 Eh
Zero-point correction 0.276780 Eh
Thermal correction to Energy 0.297979 Eh
Thermal correction to Enthalpy 0.298923 Eh
Thermal correction to Gibbs Free Energy 0.224908 Eh
Sum of electronic and zero-point Energies -2129.024652 Eh
Sum of electronic and thermal Energies -2129.003453 Eh
Sum of electronic and thermal Enthalpies -2129.002509 Eh
Sum of electronic and thermal Free Energies -2129.076524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0410 -8.0111 1.4139 8.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2368 -144.2723 -145.5293 -21.8342 11.0967 1.9657

JOB |

Energies

Energy Value Units
SCF Done: -2129.30143194 Eh

Energy Value Units
HF -2129.3014319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0410 -8.0111 1.4139 8.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2368 -144.2723 -145.5293 -21.8342 11.0967 1.9657

JOB |

Energies

Energy Value Units
SCF Done: -2129.30143194 Eh

Energy Value Units
HF -2129.3014319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0410 -8.0111 1.4139 8.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2368 -144.2723 -145.5293 -21.8342 11.0967 1.9657

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2129.36467268 Eh

Energy Value Units
HF -2129.3646727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0638 -7.9258 1.3859 8.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3429 -143.9741 -144.8691 -21.5391 10.8721 1.9089

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