GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495436
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: -382.395246415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5424 1.7953 1.6820 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4361 -37.4235 -29.5719 1.0178 14.2005 5.4287

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Energies

Energy Value Units
SCF Done: -382.395246415 Eh
Zero-point correction 0.120103 Eh
Thermal correction to Energy 0.133177 Eh
Thermal correction to Enthalpy 0.134121 Eh
Thermal correction to Gibbs Free Energy 0.080092 Eh
Sum of electronic and zero-point Energies -382.275144 Eh
Sum of electronic and thermal Energies -382.262070 Eh
Sum of electronic and thermal Enthalpies -382.261125 Eh
Sum of electronic and thermal Free Energies -382.315154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5424 1.7953 1.6820 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4361 -37.4235 -29.5719 1.0178 14.2005 5.4287

JOB |

Energies

Energy Value Units
SCF Done: -382.395246415 Eh

Energy Value Units
HF -382.3952464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5424 1.7953 1.6820 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4361 -37.4235 -29.5719 1.0178 14.2005 5.4287

JOB |

Energies

Energy Value Units
SCF Done: -382.395246415 Eh

Energy Value Units
HF -382.3952464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5424 1.7953 1.6820 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4361 -37.4235 -29.5719 1.0178 14.2005 5.4287

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408846447 Eh

Energy Value Units
HF -382.4088464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5177 1.7056 1.5935 2.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2112 -36.8684 -29.3793 0.9594 13.5872 5.1757

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