GENERAL INFO

Title: Hydroprene_CONF222_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351568
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: -816.614219179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5380 -1.5881 -1.7270 3.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0847 -117.9546 -124.4708 -7.0916 12.7820 -3.8018

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Energies

Energy Value Units
SCF Done: -816.614219179 Eh
Zero-point correction 0.437677 Eh
Thermal correction to Energy 0.461467 Eh
Thermal correction to Enthalpy 0.462411 Eh
Thermal correction to Gibbs Free Energy 0.380486 Eh
Sum of electronic and zero-point Energies -816.176542 Eh
Sum of electronic and thermal Energies -816.152752 Eh
Sum of electronic and thermal Enthalpies -816.151808 Eh
Sum of electronic and thermal Free Energies -816.233734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5380 -1.5881 -1.7270 3.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0847 -117.9546 -124.4708 -7.0916 12.7820 -3.8018

JOB |

Energies

Energy Value Units
SCF Done: -816.614219179 Eh

Energy Value Units
HF -816.6142192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5380 -1.5881 -1.7270 3.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0847 -117.9546 -124.4708 -7.0916 12.7820 -3.8018

JOB |

Energies

Energy Value Units
SCF Done: -816.614219179 Eh

Energy Value Units
HF -816.6142192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5380 -1.5881 -1.7270 3.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0847 -117.9546 -124.4708 -7.0916 12.7820 -3.8018

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -816.665878914 Eh

Energy Value Units
HF -816.6658789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5306 -1.5949 -1.7934 3.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1797 -117.9082 -124.1776 -6.9341 13.1982 -3.8352

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