GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496078
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: -535.361212571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3492 3.3110 2.0726 4.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0659 -51.9767 -44.8552 -7.2779 15.6898 1.0100

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Energies

Energy Value Units
SCF Done: -535.361212571 Eh
Zero-point correction 0.170659 Eh
Thermal correction to Energy 0.188484 Eh
Thermal correction to Enthalpy 0.189428 Eh
Thermal correction to Gibbs Free Energy 0.126158 Eh
Sum of electronic and zero-point Energies -535.190554 Eh
Sum of electronic and thermal Energies -535.172729 Eh
Sum of electronic and thermal Enthalpies -535.171785 Eh
Sum of electronic and thermal Free Energies -535.235055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3492 3.3110 2.0726 4.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0659 -51.9767 -44.8552 -7.2779 15.6898 1.0100

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Energies

Energy Value Units
SCF Done: -535.361212571 Eh

Energy Value Units
HF -535.3612126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3492 3.3110 2.0726 4.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0659 -51.9767 -44.8552 -7.2779 15.6898 1.0100

JOB |

Energies

Energy Value Units
SCF Done: -535.361212571 Eh

Energy Value Units
HF -535.3612126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3492 3.3110 2.0726 4.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0659 -51.9767 -44.8552 -7.2779 15.6898 1.0100

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380310056 Eh

Energy Value Units
HF -535.3803101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2804 3.2232 2.0117 4.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0386 -51.2571 -44.2909 -6.9952 15.0293 0.9117

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