GENERAL INFO

Title: Hydroprene_CONF233_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351571
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: -816.627270777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7580 0.9138 -1.1736 3.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8095 -121.1945 -124.9865 15.0525 -6.4505 0.9822

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Energies

Energy Value Units
SCF Done: -816.627270777 Eh
Zero-point correction 0.438022 Eh
Thermal correction to Energy 0.461817 Eh
Thermal correction to Enthalpy 0.462761 Eh
Thermal correction to Gibbs Free Energy 0.381132 Eh
Sum of electronic and zero-point Energies -816.189249 Eh
Sum of electronic and thermal Energies -816.165454 Eh
Sum of electronic and thermal Enthalpies -816.164510 Eh
Sum of electronic and thermal Free Energies -816.246138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7580 0.9138 -1.1736 3.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8095 -121.1945 -124.9865 15.0525 -6.4505 0.9822

JOB |

Energies

Energy Value Units
SCF Done: -816.627270777 Eh

Energy Value Units
HF -816.6272708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7580 0.9138 -1.1736 3.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8095 -121.1945 -124.9865 15.0525 -6.4505 0.9822

JOB |

Energies

Energy Value Units
SCF Done: -816.627270777 Eh

Energy Value Units
HF -816.6272708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7580 0.9138 -1.1736 3.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8095 -121.1945 -124.9865 15.0525 -6.4505 0.9822

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -816.679072862 Eh

Energy Value Units
HF -816.6790729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7639 0.9613 -1.2065 3.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1021 -120.9281 -124.7578 15.3435 -6.7484 0.9277

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