GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495432
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: -382.395233709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4722 1.8488 1.7402 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4747 -37.0875 -29.7614 0.7568 14.3836 5.2787

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Energies

Energy Value Units
SCF Done: -382.395233709 Eh
Zero-point correction 0.119956 Eh
Thermal correction to Energy 0.132166 Eh
Thermal correction to Enthalpy 0.133110 Eh
Thermal correction to Gibbs Free Energy 0.082235 Eh
Sum of electronic and zero-point Energies -382.275278 Eh
Sum of electronic and thermal Energies -382.263067 Eh
Sum of electronic and thermal Enthalpies -382.262123 Eh
Sum of electronic and thermal Free Energies -382.312999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4722 1.8488 1.7402 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4747 -37.0874 -29.7614 0.7568 14.3836 5.2787

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Energies

Energy Value Units
SCF Done: -382.395233709 Eh

Energy Value Units
HF -382.3952337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4722 1.8488 1.7402 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4747 -37.0875 -29.7614 0.7568 14.3836 5.2787

JOB |

Energies

Energy Value Units
SCF Done: -382.395233709 Eh

Energy Value Units
HF -382.3952337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4722 1.8488 1.7402 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4747 -37.0875 -29.7614 0.7568 14.3836 5.2787

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408843783 Eh

Energy Value Units
HF -382.4088438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4509 1.7564 1.6476 2.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2495 -36.5468 -29.5616 0.7100 13.7611 5.0329

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