GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495414
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

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Energies

Energy Value Units
SCF Done: -382.395392417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1134 0.7383 1.6713 2.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7844 -37.5366 -27.1286 0.3635 -2.5083 -4.7068

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Energies

Energy Value Units
SCF Done: -382.395392417 Eh
Zero-point correction 0.119876 Eh
Thermal correction to Energy 0.133038 Eh
Thermal correction to Enthalpy 0.133982 Eh
Thermal correction to Gibbs Free Energy 0.079554 Eh
Sum of electronic and zero-point Energies -382.275516 Eh
Sum of electronic and thermal Energies -382.262354 Eh
Sum of electronic and thermal Enthalpies -382.261410 Eh
Sum of electronic and thermal Free Energies -382.315839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1134 0.7383 1.6713 2.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7844 -37.5366 -27.1286 0.3635 -2.5083 -4.7068

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Energies

Energy Value Units
SCF Done: -382.395392417 Eh

Energy Value Units
HF -382.3953924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1134 0.7383 1.6713 2.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7844 -37.5366 -27.1286 0.3635 -2.5083 -4.7068

JOB |

Energies

Energy Value Units
SCF Done: -382.395392417 Eh

Energy Value Units
HF -382.3953924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1134 0.7383 1.6713 2.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7844 -37.5366 -27.1286 0.3635 -2.5083 -4.7068

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408934143 Eh

Energy Value Units
HF -382.4089341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0531 0.7026 1.5821 2.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4179 -36.9722 -27.0256 0.3408 -2.3966 -4.4928

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