GENERAL INFO

Title: Hydroprene_CONF222_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351572
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: -816.627368880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4007 -1.1100 -1.6356 3.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1296 -117.7270 -124.4611 -8.2445 12.0861 -2.7613

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Energies

Energy Value Units
SCF Done: -816.627368880 Eh
Zero-point correction 0.438028 Eh
Thermal correction to Energy 0.461785 Eh
Thermal correction to Enthalpy 0.462729 Eh
Thermal correction to Gibbs Free Energy 0.381121 Eh
Sum of electronic and zero-point Energies -816.189340 Eh
Sum of electronic and thermal Energies -816.165584 Eh
Sum of electronic and thermal Enthalpies -816.164640 Eh
Sum of electronic and thermal Free Energies -816.246248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4007 -1.1100 -1.6357 3.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1296 -117.7270 -124.4611 -8.2445 12.0861 -2.7613

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Energies

Energy Value Units
SCF Done: -816.627368880 Eh

Energy Value Units
HF -816.6273689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4007 -1.1100 -1.6356 3.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1296 -117.7270 -124.4611 -8.2445 12.0861 -2.7613

JOB |

Energies

Energy Value Units
SCF Done: -816.627368880 Eh

Energy Value Units
HF -816.6273689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4007 -1.1100 -1.6356 3.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1296 -117.7270 -124.4611 -8.2445 12.0861 -2.7613

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -816.679201246 Eh

Energy Value Units
HF -816.6792012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3997 -1.1095 -1.6941 3.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2586 -117.6578 -124.1665 -8.1108 12.4402 -2.7950

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