GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495458
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: -382.395359328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5442 -0.5364 1.7707 1.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0611 -35.1850 -27.9144 -0.5457 5.2830 3.8560

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Energies

Energy Value Units
SCF Done: -382.395359328 Eh
Zero-point correction 0.120155 Eh
Thermal correction to Energy 0.132306 Eh
Thermal correction to Enthalpy 0.133250 Eh
Thermal correction to Gibbs Free Energy 0.082828 Eh
Sum of electronic and zero-point Energies -382.275204 Eh
Sum of electronic and thermal Energies -382.263054 Eh
Sum of electronic and thermal Enthalpies -382.262109 Eh
Sum of electronic and thermal Free Energies -382.312532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5442 -0.5364 1.7707 1.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0611 -35.1850 -27.9144 -0.5457 5.2830 3.8560

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Energies

Energy Value Units
SCF Done: -382.395359328 Eh

Energy Value Units
HF -382.3953593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5442 -0.5364 1.7707 1.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0611 -35.1850 -27.9144 -0.5457 5.2830 3.8560

JOB |

Energies

Energy Value Units
SCF Done: -382.395359328 Eh

Energy Value Units
HF -382.3953593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5442 -0.5364 1.7707 1.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0611 -35.1850 -27.9144 -0.5457 5.2830 3.8560

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408875977 Eh

Energy Value Units
HF -382.408876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5170 -0.5100 1.6768 1.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6924 -34.7306 -27.7749 -0.5176 5.0509 3.7015

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