GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF76
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496150
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
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: -535.359639025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1724 4.7330 1.0278 6.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0661 -54.2445 -42.0902 -4.2067 -4.7516 5.1443

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Energies

Energy Value Units
SCF Done: -535.359639025 Eh
Zero-point correction 0.170122 Eh
Thermal correction to Energy 0.188218 Eh
Thermal correction to Enthalpy 0.189162 Eh
Thermal correction to Gibbs Free Energy 0.124037 Eh
Sum of electronic and zero-point Energies -535.189517 Eh
Sum of electronic and thermal Energies -535.171422 Eh
Sum of electronic and thermal Enthalpies -535.170477 Eh
Sum of electronic and thermal Free Energies -535.235602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1724 4.7330 1.0278 6.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0661 -54.2445 -42.0902 -4.2067 -4.7516 5.1443

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Energies

Energy Value Units
SCF Done: -535.359639025 Eh

Energy Value Units
HF -535.359639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1724 4.7330 1.0278 6.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0661 -54.2445 -42.0902 -4.2067 -4.7516 5.1443

JOB |

Energies

Energy Value Units
SCF Done: -535.359639025 Eh

Energy Value Units
HF -535.359639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1724 4.7330 1.0278 6.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0661 -54.2445 -42.0902 -4.2067 -4.7516 5.1443

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.378513343 Eh

Energy Value Units
HF -535.3785133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9973 4.5903 1.0119 6.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7625 -53.4143 -41.6846 -4.0297 -4.5537 5.0150

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