GENERAL INFO

Title: Hydroprene_CONF218_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351573
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

JOB |

Energies

Energy Value Units
SCF Done: -816.627424097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3501 1.3878 -1.8449 3.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0378 -118.5568 -125.0112 -7.0199 -10.7123 3.4990

JOB |

Energies

Energy Value Units
SCF Done: -816.627424097 Eh
Zero-point correction 0.438069 Eh
Thermal correction to Energy 0.461785 Eh
Thermal correction to Enthalpy 0.462730 Eh
Thermal correction to Gibbs Free Energy 0.381197 Eh
Sum of electronic and zero-point Energies -816.189356 Eh
Sum of electronic and thermal Energies -816.165639 Eh
Sum of electronic and thermal Enthalpies -816.164695 Eh
Sum of electronic and thermal Free Energies -816.246227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3501 1.3879 -1.8449 3.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0378 -118.5568 -125.0112 -7.0199 -10.7123 3.4990

JOB |

Energies

Energy Value Units
SCF Done: -816.627424097 Eh

Energy Value Units
HF -816.6274241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3501 1.3878 -1.8449 3.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0378 -118.5568 -125.0112 -7.0199 -10.7123 3.4990

JOB |

Energies

Energy Value Units
SCF Done: -816.627424097 Eh

Energy Value Units
HF -816.6274241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3501 1.3878 -1.8449 3.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0378 -118.5568 -125.0112 -7.0199 -10.7123 3.4990

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -816.679236271 Eh

Energy Value Units
HF -816.6792363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3501 1.3962 -1.9141 3.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0447 -118.4904 -124.7842 -6.8732 -10.9774 3.5170

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