GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495452
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: -382.395349190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7405 -0.2655 1.7568 1.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5902 -34.5711 -28.3749 0.8165 2.6391 5.8459

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Energies

Energy Value Units
SCF Done: -382.395349190 Eh
Zero-point correction 0.120012 Eh
Thermal correction to Energy 0.132223 Eh
Thermal correction to Enthalpy 0.133167 Eh
Thermal correction to Gibbs Free Energy 0.082373 Eh
Sum of electronic and zero-point Energies -382.275337 Eh
Sum of electronic and thermal Energies -382.263126 Eh
Sum of electronic and thermal Enthalpies -382.262182 Eh
Sum of electronic and thermal Free Energies -382.312976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7405 -0.2655 1.7568 1.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5902 -34.5711 -28.3749 0.8165 2.6391 5.8459

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Energies

Energy Value Units
SCF Done: -382.395349190 Eh

Energy Value Units
HF -382.3953492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7405 -0.2655 1.7568 1.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5902 -34.5711 -28.3749 0.8165 2.6391 5.8459

JOB |

Energies

Energy Value Units
SCF Done: -382.395349190 Eh

Energy Value Units
HF -382.3953492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7405 -0.2655 1.7568 1.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5902 -34.5711 -28.3749 0.8165 2.6391 5.8459

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408856191 Eh

Energy Value Units
HF -382.4088562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7042 -0.2526 1.6635 1.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2427 -34.1324 -28.2215 0.7840 2.5172 5.6002

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