GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495454
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: -382.395352317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8708 0.4112 1.7144 1.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6491 -34.4580 -29.0304 -0.9814 2.7496 -5.3739

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Energies

Energy Value Units
SCF Done: -382.395352317 Eh
Zero-point correction 0.120072 Eh
Thermal correction to Energy 0.132257 Eh
Thermal correction to Enthalpy 0.133201 Eh
Thermal correction to Gibbs Free Energy 0.082602 Eh
Sum of electronic and zero-point Energies -382.275280 Eh
Sum of electronic and thermal Energies -382.263095 Eh
Sum of electronic and thermal Enthalpies -382.262151 Eh
Sum of electronic and thermal Free Energies -382.312750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8708 0.4112 1.7144 1.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6491 -34.4580 -29.0304 -0.9814 2.7496 -5.3739

JOB |

Energies

Energy Value Units
SCF Done: -382.395352317 Eh

Energy Value Units
HF -382.3953523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8708 0.4112 1.7144 1.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6491 -34.4580 -29.0304 -0.9814 2.7496 -5.3739

JOB |

Energies

Energy Value Units
SCF Done: -382.395352317 Eh

Energy Value Units
HF -382.3953523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8708 0.4112 1.7144 1.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6491 -34.4580 -29.0304 -0.9814 2.7496 -5.3739

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408878804 Eh

Energy Value Units
HF -382.4088788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8283 0.3907 1.6232 1.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3389 -34.0194 -28.8548 -0.9437 2.6216 -5.1466

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