GENERAL INFO

Title: Hydroprene_CONF294_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351569
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: -816.627831578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8742 0.3473 -1.5695 3.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5168 -120.0767 -125.6910 -13.0775 6.5956 0.4598

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Energies

Energy Value Units
SCF Done: -816.627831578 Eh
Zero-point correction 0.438554 Eh
Thermal correction to Energy 0.462055 Eh
Thermal correction to Enthalpy 0.462999 Eh
Thermal correction to Gibbs Free Energy 0.382634 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 -816.164832 Eh
Sum of electronic and thermal Free Energies -816.245198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8742 0.3473 -1.5695 3.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5168 -120.0767 -125.6910 -13.0775 6.5956 0.4598

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Energies

Energy Value Units
SCF Done: -816.627831578 Eh

Energy Value Units
HF -816.6278316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8742 0.3473 -1.5695 3.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5168 -120.0767 -125.6910 -13.0775 6.5956 0.4598

JOB |

Energies

Energy Value Units
SCF Done: -816.627831578 Eh

Energy Value Units
HF -816.6278316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8742 0.3473 -1.5695 3.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5168 -120.0767 -125.6910 -13.0775 6.5956 0.4598

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -816.679533243 Eh

Energy Value Units
HF -816.6795332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8881 0.3719 -1.6293 3.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6460 -119.9324 -125.4430 -13.0598 6.8008 0.4493

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