GENERAL INFO

Title: cycloate_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369610
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H21NOS
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: -960.253052521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3867 2.7273 1.3458 3.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5058 -94.5806 -96.4038 3.7985 1.7967 1.2699

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Energies

Energy Value Units
SCF Done: -960.253052521 Eh
Zero-point correction 0.310368 Eh
Thermal correction to Energy 0.326198 Eh
Thermal correction to Enthalpy 0.327143 Eh
Thermal correction to Gibbs Free Energy 0.266508 Eh
Sum of electronic and zero-point Energies -959.942684 Eh
Sum of electronic and thermal Energies -959.926854 Eh
Sum of electronic and thermal Enthalpies -959.925910 Eh
Sum of electronic and thermal Free Energies -959.986544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3867 2.7273 1.3458 3.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5058 -94.5806 -96.4038 3.7985 1.7967 1.2699

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Energies

Energy Value Units
SCF Done: -960.253052521 Eh

Energy Value Units
HF -960.2530525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3867 2.7273 1.3458 3.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5058 -94.5806 -96.4038 3.7985 1.7967 1.2699

JOB |

Energies

Energy Value Units
SCF Done: -960.253052521 Eh

Energy Value Units
HF -960.2530525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3867 2.7273 1.3458 3.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5058 -94.5806 -96.4038 3.7985 1.7967 1.2699

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -960.293826395 Eh

Energy Value Units
HF -960.2938264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3396 2.7017 1.3314 3.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3476 -94.3727 -96.1903 3.7268 1.7796 1.2806

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