GENERAL INFO

Title: Hydroprene_CONF279_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351566
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -816.615228179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1504 0.5992 -1.7189 3.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5183 -121.4744 -126.1476 -12.8957 6.6518 0.8074

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Energies

Energy Value Units
SCF Done: -816.615228179 Eh
Zero-point correction 0.438105 Eh
Thermal correction to Energy 0.461679 Eh
Thermal correction to Enthalpy 0.462623 Eh
Thermal correction to Gibbs Free Energy 0.382083 Eh
Sum of electronic and zero-point Energies -816.177123 Eh
Sum of electronic and thermal Energies -816.153549 Eh
Sum of electronic and thermal Enthalpies -816.152605 Eh
Sum of electronic and thermal Free Energies -816.233145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1504 0.5992 -1.7189 3.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5183 -121.4744 -126.1476 -12.8957 6.6518 0.8074

JOB |

Energies

Energy Value Units
SCF Done: -816.615228179 Eh

Energy Value Units
HF -816.6152282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1504 0.5992 -1.7189 3.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5183 -121.4744 -126.1476 -12.8957 6.6518 0.8074

JOB |

Energies

Energy Value Units
SCF Done: -816.615228179 Eh

Energy Value Units
HF -816.6152282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1504 0.5992 -1.7189 3.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5183 -121.4744 -126.1476 -12.8957 6.6518 0.8074

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -816.666759902 Eh

Energy Value Units
HF -816.6667599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1666 0.6226 -1.7909 3.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6590 -121.3177 -125.8902 -12.8981 6.8909 0.8200

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