GENERAL INFO

Title: eptc_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369550
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H19NOS
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: -882.806827196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5861 2.4363 -0.4667 3.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8873 -88.4131 -85.9763 -1.2900 2.9970 1.9982

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Energies

Energy Value Units
SCF Done: -882.806827196 Eh
Zero-point correction 0.273366 Eh
Thermal correction to Energy 0.288707 Eh
Thermal correction to Enthalpy 0.289651 Eh
Thermal correction to Gibbs Free Energy 0.230050 Eh
Sum of electronic and zero-point Energies -882.533461 Eh
Sum of electronic and thermal Energies -882.518120 Eh
Sum of electronic and thermal Enthalpies -882.517176 Eh
Sum of electronic and thermal Free Energies -882.576777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5861 2.4363 -0.4667 3.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8873 -88.4131 -85.9762 -1.2900 2.9970 1.9982

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Energies

Energy Value Units
SCF Done: -882.806827196 Eh

Energy Value Units
HF -882.8068272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5861 2.4363 -0.4667 3.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8873 -88.4131 -85.9763 -1.2900 2.9970 1.9982

JOB |

Energies

Energy Value Units
SCF Done: -882.806827196 Eh

Energy Value Units
HF -882.8068272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5861 2.4363 -0.4667 3.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8873 -88.4131 -85.9763 -1.2900 2.9970 1.9982

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -882.843631644 Eh

Energy Value Units
HF -882.8436316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5273 2.4277 -0.4711 3.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8071 -88.1663 -85.7233 -1.3012 2.9884 1.9650

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