GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495442
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10O5
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
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: -382.395226441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7962 0.6887 1.7723 2.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1237 -33.0722 -33.4711 0.7206 -2.2827 -14.5236

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Energies

Energy Value Units
SCF Done: -382.395226441 Eh
Zero-point correction 0.120529 Eh
Thermal correction to Energy 0.133396 Eh
Thermal correction to Enthalpy 0.134340 Eh
Thermal correction to Gibbs Free Energy 0.081590 Eh
Sum of electronic and zero-point Energies -382.274698 Eh
Sum of electronic and thermal Energies -382.261830 Eh
Sum of electronic and thermal Enthalpies -382.260886 Eh
Sum of electronic and thermal Free Energies -382.313636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7962 0.6887 1.7723 2.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1237 -33.0722 -33.4711 0.7206 -2.2827 -14.5236

JOB |

Energies

Energy Value Units
SCF Done: -382.395226441 Eh

Energy Value Units
HF -382.3952264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7962 0.6887 1.7723 2.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1237 -33.0722 -33.4711 0.7206 -2.2827 -14.5236

JOB |

Energies

Energy Value Units
SCF Done: -382.395226441 Eh

Energy Value Units
HF -382.3952264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7962 0.6887 1.7723 2.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1237 -33.0722 -33.4711 0.7206 -2.2827 -14.5236

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408842878 Eh

Energy Value Units
HF -382.4088429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7034 0.6551 1.6789 2.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0398 -32.7047 -33.1413 0.6871 -2.2123 -13.8781

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