GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495444
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: -382.395223095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7670 0.5238 1.7948 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3599 -33.0405 -33.3865 0.4487 -3.0833 -14.6372

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Energies

Energy Value Units
SCF Done: -382.395223095 Eh
Zero-point correction 0.120561 Eh
Thermal correction to Energy 0.133381 Eh
Thermal correction to Enthalpy 0.134325 Eh
Thermal correction to Gibbs Free Energy 0.081797 Eh
Sum of electronic and zero-point Energies -382.274662 Eh
Sum of electronic and thermal Energies -382.261842 Eh
Sum of electronic and thermal Enthalpies -382.260898 Eh
Sum of electronic and thermal Free Energies -382.313426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7670 0.5238 1.7948 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3599 -33.0405 -33.3865 0.4487 -3.0833 -14.6371

JOB |

Energies

Energy Value Units
SCF Done: -382.395223095 Eh

Energy Value Units
HF -382.3952231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7670 0.5238 1.7948 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3599 -33.0405 -33.3865 0.4487 -3.0833 -14.6372

JOB |

Energies

Energy Value Units
SCF Done: -382.395223095 Eh

Energy Value Units
HF -382.3952231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7670 0.5238 1.7948 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3599 -33.0405 -33.3865 0.4487 -3.0833 -14.6372

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408836328 Eh

Energy Value Units
HF -382.4088363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6760 0.4986 1.7002 2.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2727 -32.6775 -33.0569 0.4271 -2.9774 -13.9877

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