GENERAL INFO

Title: octhilinone_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380939
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H19NOS
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: -959.010050952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1126 0.5277 -5.2863 5.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5187 -84.4986 -105.6498 2.2908 10.3171 6.1297

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Energies

Energy Value Units
SCF Done: -959.010050952 Eh
Zero-point correction 0.285998 Eh
Thermal correction to Energy 0.301668 Eh
Thermal correction to Enthalpy 0.302612 Eh
Thermal correction to Gibbs Free Energy 0.240194 Eh
Sum of electronic and zero-point Energies -958.724053 Eh
Sum of electronic and thermal Energies -958.708383 Eh
Sum of electronic and thermal Enthalpies -958.707439 Eh
Sum of electronic and thermal Free Energies -958.769856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1126 0.5277 -5.2863 5.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5187 -84.4986 -105.6498 2.2908 10.3171 6.1297

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Energies

Energy Value Units
SCF Done: -959.010050952 Eh

Energy Value Units
HF -959.010051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1126 0.5277 -5.2863 5.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5187 -84.4986 -105.6498 2.2908 10.3171 6.1297

JOB |

Energies

Energy Value Units
SCF Done: -959.010050952 Eh

Energy Value Units
HF -959.010051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1126 0.5277 -5.2863 5.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5187 -84.4986 -105.6498 2.2908 10.3171 6.1297

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -959.056086672 Eh

Energy Value Units
HF -959.0560867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0795 0.5435 -5.1559 5.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3326 -84.4237 -105.3492 2.3352 10.0049 5.9891

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