GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495438
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: -382.395203142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2597 1.3867 1.7511 2.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4704 -36.0086 -29.7822 -2.9811 15.1027 -2.1930

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Energies

Energy Value Units
SCF Done: -382.395203142 Eh
Zero-point correction 0.119786 Eh
Thermal correction to Energy 0.132126 Eh
Thermal correction to Enthalpy 0.133070 Eh
Thermal correction to Gibbs Free Energy 0.081363 Eh
Sum of electronic and zero-point Energies -382.275417 Eh
Sum of electronic and thermal Energies -382.263077 Eh
Sum of electronic and thermal Enthalpies -382.262133 Eh
Sum of electronic and thermal Free Energies -382.313840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2597 1.3867 1.7511 2.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4704 -36.0086 -29.7822 -2.9811 15.1027 -2.1930

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Energies

Energy Value Units
SCF Done: -382.395203142 Eh

Energy Value Units
HF -382.3952031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2597 1.3867 1.7511 2.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4704 -36.0086 -29.7822 -2.9811 15.1027 -2.1930

JOB |

Energies

Energy Value Units
SCF Done: -382.395203142 Eh

Energy Value Units
HF -382.3952031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2597 1.3867 1.7511 2.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4704 -36.0086 -29.7822 -2.9811 15.1027 -2.1930

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408794950 Eh

Energy Value Units
HF -382.4087949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1984 1.3155 1.6586 2.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2210 -35.4992 -29.5829 -2.8665 14.4404 -2.1142

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