GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495420
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

JOB |

Energies

Energy Value Units
SCF Done: -382.395184483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9291 0.4993 1.7535 2.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4008 -31.7863 -33.3524 -0.1245 2.8977 -16.4898

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Energies

Energy Value Units
SCF Done: -382.395184483 Eh
Zero-point correction 0.120153 Eh
Thermal correction to Energy 0.133248 Eh
Thermal correction to Enthalpy 0.134192 Eh
Thermal correction to Gibbs Free Energy 0.079442 Eh
Sum of electronic and zero-point Energies -382.275031 Eh
Sum of electronic and thermal Energies -382.261937 Eh
Sum of electronic and thermal Enthalpies -382.260992 Eh
Sum of electronic and thermal Free Energies -382.315742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9291 0.4993 1.7535 2.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4008 -31.7863 -33.3524 -0.1245 2.8977 -16.4898

JOB |

Energies

Energy Value Units
SCF Done: -382.395184483 Eh

Energy Value Units
HF -382.3951845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9291 0.4993 1.7535 2.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4008 -31.7863 -33.3524 -0.1245 2.8977 -16.4898

JOB |

Energies

Energy Value Units
SCF Done: -382.395184483 Eh

Energy Value Units
HF -382.3951845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9291 0.4993 1.7535 2.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4008 -31.7863 -33.3524 -0.1245 2.8977 -16.4898

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408752660 Eh

Energy Value Units
HF -382.4087527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8825 0.4743 1.6609 1.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2650 -31.4645 -33.0273 -0.1226 2.7506 -15.7871

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