GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495408
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: -382.395377646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1617 -0.1318 1.7936 1.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1228 -34.5908 -27.3946 0.0465 3.9782 -5.7775

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Energies

Energy Value Units
SCF Done: -382.395377646 Eh
Zero-point correction 0.119976 Eh
Thermal correction to Energy 0.132230 Eh
Thermal correction to Enthalpy 0.133174 Eh
Thermal correction to Gibbs Free Energy 0.081288 Eh
Sum of electronic and zero-point Energies -382.275401 Eh
Sum of electronic and thermal Energies -382.263148 Eh
Sum of electronic and thermal Enthalpies -382.262204 Eh
Sum of electronic and thermal Free Energies -382.314089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1617 -0.1318 1.7936 1.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1228 -34.5908 -27.3946 0.0465 3.9782 -5.7775

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Energies

Energy Value Units
SCF Done: -382.395377646 Eh

Energy Value Units
HF -382.3953776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1617 -0.1318 1.7936 1.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1228 -34.5908 -27.3946 0.0465 3.9782 -5.7775

JOB |

Energies

Energy Value Units
SCF Done: -382.395377646 Eh

Energy Value Units
HF -382.3953776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1617 -0.1318 1.7936 1.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1228 -34.5908 -27.3946 0.0465 3.9782 -5.7775

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408858722 Eh

Energy Value Units
HF -382.4088587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1534 -0.1261 1.6976 1.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7044 -34.1532 -27.2795 0.0438 3.8216 -5.5293

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