GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495410
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: -382.395421398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1803 0.6294 1.6550 2.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8891 -36.2368 -28.1374 -0.7894 2.2976 -4.7505

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Energies

Energy Value Units
SCF Done: -382.395421398 Eh
Zero-point correction 0.120035 Eh
Thermal correction to Energy 0.132297 Eh
Thermal correction to Enthalpy 0.133241 Eh
Thermal correction to Gibbs Free Energy 0.081430 Eh
Sum of electronic and zero-point Energies -382.275387 Eh
Sum of electronic and thermal Energies -382.263125 Eh
Sum of electronic and thermal Enthalpies -382.262180 Eh
Sum of electronic and thermal Free Energies -382.313992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1803 0.6294 1.6550 2.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8891 -36.2368 -28.1374 -0.7894 2.2976 -4.7505

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Energies

Energy Value Units
SCF Done: -382.395421398 Eh

Energy Value Units
HF -382.3954214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1803 0.6294 1.6550 2.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8891 -36.2368 -28.1374 -0.7894 2.2976 -4.7505

JOB |

Energies

Energy Value Units
SCF Done: -382.395421398 Eh

Energy Value Units
HF -382.3954214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1803 0.6294 1.6550 2.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8891 -36.2368 -28.1374 -0.7894 2.2976 -4.7505

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408940941 Eh

Energy Value Units
HF -382.4089409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1184 0.5979 1.5681 2.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5621 -35.7351 -28.0011 -0.7489 2.1999 -4.5367

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