GENERAL INFO

Title: Hydroprene_CONF286_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351570
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H30O2
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: -816.627831858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8745 0.3441 -1.5695 3.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5640 -120.0626 -125.6806 -13.0912 6.5947 0.4522

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Energies

Energy Value Units
SCF Done: -816.627831858 Eh
Zero-point correction 0.438555 Eh
Thermal correction to Energy 0.462054 Eh
Thermal correction to Enthalpy 0.462999 Eh
Thermal correction to Gibbs Free Energy 0.382648 Eh
Sum of electronic and zero-point Energies -816.189277 Eh
Sum of electronic and thermal Energies -816.165777 Eh
Sum of electronic and thermal Enthalpies -816.164833 Eh
Sum of electronic and thermal Free Energies -816.245184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8745 0.3441 -1.5695 3.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5640 -120.0626 -125.6806 -13.0912 6.5947 0.4522

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Energies

Energy Value Units
SCF Done: -816.627831858 Eh

Energy Value Units
HF -816.6278319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8745 0.3441 -1.5695 3.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5640 -120.0625 -125.6806 -13.0912 6.5947 0.4522

JOB |

Energies

Energy Value Units
SCF Done: -816.627831858 Eh

Energy Value Units
HF -816.6278319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8745 0.3441 -1.5695 3.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5640 -120.0625 -125.6806 -13.0912 6.5947 0.4522

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -816.679533793 Eh

Energy Value Units
HF -816.6795338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8882 0.3688 -1.6293 3.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6929 -119.9187 -125.4327 -13.0734 6.7998 0.4414

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