GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495430
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: -382.395236623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1393 1.0460 1.5313 2.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4577 -38.4056 -29.0252 -1.0004 15.6380 0.2552

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Energies

Energy Value Units
SCF Done: -382.395236623 Eh
Zero-point correction 0.120498 Eh
Thermal correction to Energy 0.133377 Eh
Thermal correction to Enthalpy 0.134321 Eh
Thermal correction to Gibbs Free Energy 0.080974 Eh
Sum of electronic and zero-point Energies -382.274739 Eh
Sum of electronic and thermal Energies -382.261860 Eh
Sum of electronic and thermal Enthalpies -382.260916 Eh
Sum of electronic and thermal Free Energies -382.314263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1393 1.0460 1.5313 2.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4577 -38.4056 -29.0252 -1.0004 15.6380 0.2552

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Energies

Energy Value Units
SCF Done: -382.395236623 Eh

Energy Value Units
HF -382.3952366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1393 1.0460 1.5313 2.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4577 -38.4056 -29.0252 -1.0004 15.6380 0.2552

JOB |

Energies

Energy Value Units
SCF Done: -382.395236623 Eh

Energy Value Units
HF -382.3952366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1393 1.0460 1.5313 2.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4577 -38.4056 -29.0252 -1.0004 15.6380 0.2552

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408830940 Eh

Energy Value Units
HF -382.4088309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0789 0.9933 1.4511 2.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2407 -37.8154 -28.8412 -0.9436 14.9612 0.2754

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