GENERAL INFO

Title: Hydroprene_CONF276_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351567
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: -816.615228166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1506 0.6007 -1.7183 3.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5187 -121.4790 -126.1446 -12.9017 6.6514 0.8107

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Energies

Energy Value Units
SCF Done: -816.615228166 Eh
Zero-point correction 0.438097 Eh
Thermal correction to Energy 0.461676 Eh
Thermal correction to Enthalpy 0.462620 Eh
Thermal correction to Gibbs Free Energy 0.382045 Eh
Sum of electronic and zero-point Energies -816.177132 Eh
Sum of electronic and thermal Energies -816.153552 Eh
Sum of electronic and thermal Enthalpies -816.152608 Eh
Sum of electronic and thermal Free Energies -816.233183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1506 0.6007 -1.7183 3.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5187 -121.4790 -126.1446 -12.9017 6.6514 0.8107

JOB |

Energies

Energy Value Units
SCF Done: -816.615228166 Eh

Energy Value Units
HF -816.6152282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1506 0.6007 -1.7183 3.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5187 -121.4790 -126.1446 -12.9017 6.6514 0.8107

JOB |

Energies

Energy Value Units
SCF Done: -816.615228166 Eh

Energy Value Units
HF -816.6152282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1506 0.6007 -1.7183 3.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5187 -121.4790 -126.1446 -12.9017 6.6514 0.8107

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -816.666760016 Eh

Energy Value Units
HF -816.66676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1667 0.6241 -1.7902 3.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6591 -121.3222 -125.8874 -12.9041 6.8904 0.8232

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