GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495424
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: -382.395437613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0808 1.0791 1.6420 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5610 -36.5774 -28.3154 0.3819 3.0066 -3.6421

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Energies

Energy Value Units
SCF Done: -382.395437613 Eh
Zero-point correction 0.120353 Eh
Thermal correction to Energy 0.133313 Eh
Thermal correction to Enthalpy 0.134258 Eh
Thermal correction to Gibbs Free Energy 0.080761 Eh
Sum of electronic and zero-point Energies -382.275084 Eh
Sum of electronic and thermal Energies -382.262124 Eh
Sum of electronic and thermal Enthalpies -382.261180 Eh
Sum of electronic and thermal Free Energies -382.314676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0808 1.0791 1.6420 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5610 -36.5774 -28.3154 0.3819 3.0066 -3.6421

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Energies

Energy Value Units
SCF Done: -382.395437613 Eh

Energy Value Units
HF -382.3954376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0808 1.0791 1.6420 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5610 -36.5774 -28.3154 0.3819 3.0066 -3.6421

JOB |

Energies

Energy Value Units
SCF Done: -382.395437613 Eh

Energy Value Units
HF -382.3954376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0808 1.0791 1.6420 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5610 -36.5774 -28.3154 0.3819 3.0066 -3.6421

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408977198 Eh

Energy Value Units
HF -382.4089772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0229 1.0247 1.5558 2.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2501 -36.0563 -28.1716 0.3719 2.8709 -3.4716

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