GENERAL INFO

Title: zoxamide_CONF72_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397202
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

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Energies

Energy Value Units
SCF Done: -2129.30124421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3282 -8.1818 -1.0934 8.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3501 -143.8216 -144.8325 21.9448 11.9913 -0.7835

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Energies

Energy Value Units
SCF Done: -2129.30124421 Eh
Zero-point correction 0.277054 Eh
Thermal correction to Energy 0.298164 Eh
Thermal correction to Enthalpy 0.299109 Eh
Thermal correction to Gibbs Free Energy 0.225789 Eh
Sum of electronic and zero-point Energies -2129.024191 Eh
Sum of electronic and thermal Energies -2129.003080 Eh
Sum of electronic and thermal Enthalpies -2129.002136 Eh
Sum of electronic and thermal Free Energies -2129.075456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3282 -8.1818 -1.0934 8.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3502 -143.8216 -144.8325 21.9448 11.9913 -0.7835

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Energies

Energy Value Units
SCF Done: -2129.30124421 Eh

Energy Value Units
HF -2129.3012442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3282 -8.1818 -1.0934 8.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3501 -143.8216 -144.8325 21.9449 11.9913 -0.7835

JOB |

Energies

Energy Value Units
SCF Done: -2129.30124421 Eh

Energy Value Units
HF -2129.3012442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3282 -8.1818 -1.0934 8.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3501 -143.8216 -144.8325 21.9449 11.9913 -0.7835

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2129.36440052 Eh

Energy Value Units
HF -2129.3644005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3144 -8.0861 -1.0661 8.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4039 -143.5247 -144.2268 21.6036 11.7392 -0.7589

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