GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495448
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: -382.392922991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4017 0.5326 -3.0835 5.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5164 -30.9011 -42.5732 1.6075 -3.2244 -1.2808

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Energies

Energy Value Units
SCF Done: -382.392922991 Eh
Zero-point correction 0.119714 Eh
Thermal correction to Energy 0.133370 Eh
Thermal correction to Enthalpy 0.134314 Eh
Thermal correction to Gibbs Free Energy 0.078863 Eh
Sum of electronic and zero-point Energies -382.273209 Eh
Sum of electronic and thermal Energies -382.259553 Eh
Sum of electronic and thermal Enthalpies -382.258609 Eh
Sum of electronic and thermal Free Energies -382.314060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4017 0.5326 -3.0835 5.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5164 -30.9011 -42.5732 1.6075 -3.2244 -1.2808

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Energies

Energy Value Units
SCF Done: -382.392922991 Eh

Energy Value Units
HF -382.392923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4017 0.5326 -3.0835 5.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5164 -30.9011 -42.5732 1.6075 -3.2244 -1.2808

JOB |

Energies

Energy Value Units
SCF Done: -382.392922991 Eh

Energy Value Units
HF -382.392923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4017 0.5326 -3.0835 5.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5164 -30.9011 -42.5732 1.6075 -3.2244 -1.2808

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.406874129 Eh

Energy Value Units
HF -382.4068741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2372 0.5016 -2.9614 5.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0210 -30.6023 -41.8583 1.5252 -3.1833 -1.2596

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