GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496038
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: -535.361014504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6702 1.4210 1.2751 7.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9684 -64.7756 -33.4898 4.9194 7.9727 4.7363

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Energies

Energy Value Units
SCF Done: -535.361014504 Eh
Zero-point correction 0.171032 Eh
Thermal correction to Energy 0.188732 Eh
Thermal correction to Enthalpy 0.189676 Eh
Thermal correction to Gibbs Free Energy 0.126313 Eh
Sum of electronic and zero-point Energies -535.189982 Eh
Sum of electronic and thermal Energies -535.172283 Eh
Sum of electronic and thermal Enthalpies -535.171339 Eh
Sum of electronic and thermal Free Energies -535.234702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6702 1.4210 1.2751 7.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9684 -64.7756 -33.4898 4.9194 7.9727 4.7363

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Energies

Energy Value Units
SCF Done: -535.361014504 Eh

Energy Value Units
HF -535.3610145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6702 1.4210 1.2751 7.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9684 -64.7756 -33.4898 4.9194 7.9727 4.7363

JOB |

Energies

Energy Value Units
SCF Done: -535.361014504 Eh

Energy Value Units
HF -535.3610145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6702 1.4210 1.2751 7.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9684 -64.7756 -33.4898 4.9194 7.9727 4.7363

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380200353 Eh

Energy Value Units
HF -535.3802004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3606 1.3442 1.2751 7.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3766 -63.4842 -33.4133 4.6504 7.6746 4.5715

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