GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495756
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16O8
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: -611.844890703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0461 2.2082 -0.2577 2.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8944 -59.5348 -38.2709 5.8484 4.5576 7.4063

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Energies

Energy Value Units
SCF Done: -611.844890703 Eh
Zero-point correction 0.195540 Eh
Thermal correction to Energy 0.215847 Eh
Thermal correction to Enthalpy 0.216792 Eh
Thermal correction to Gibbs Free Energy 0.147760 Eh
Sum of electronic and zero-point Energies -611.649350 Eh
Sum of electronic and thermal Energies -611.629043 Eh
Sum of electronic and thermal Enthalpies -611.628099 Eh
Sum of electronic and thermal Free Energies -611.697131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0461 2.2082 -0.2577 2.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8944 -59.5348 -38.2709 5.8484 4.5576 7.4063

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Energies

Energy Value Units
SCF Done: -611.844890703 Eh

Energy Value Units
HF -611.8448907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0461 2.2082 -0.2577 2.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8944 -59.5348 -38.2709 5.8484 4.5576 7.4063

JOB |

Energies

Energy Value Units
SCF Done: -611.844890703 Eh

Energy Value Units
HF -611.8448907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0461 2.2082 -0.2577 2.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8944 -59.5348 -38.2709 5.8484 4.5576 7.4063

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -611.866429915 Eh

Energy Value Units
HF -611.8664299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1056 2.1295 -0.1990 2.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8632 -58.6667 -38.1466 5.4900 4.3756 7.2534

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