GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496110
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

JOB |

Energies

Energy Value Units
SCF Done: -535.361279987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4945 2.5426 -0.4997 2.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5084 -50.9016 -50.4036 -5.5650 -13.0042 9.1734

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Energies

Energy Value Units
SCF Done: -535.361279987 Eh
Zero-point correction 0.170476 Eh
Thermal correction to Energy 0.188412 Eh
Thermal correction to Enthalpy 0.189357 Eh
Thermal correction to Gibbs Free Energy 0.125929 Eh
Sum of electronic and zero-point Energies -535.190804 Eh
Sum of electronic and thermal Energies -535.172868 Eh
Sum of electronic and thermal Enthalpies -535.171923 Eh
Sum of electronic and thermal Free Energies -535.235351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4945 2.5426 -0.4997 2.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5083 -50.9016 -50.4035 -5.5650 -13.0042 9.1734

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Energies

Energy Value Units
SCF Done: -535.361279987 Eh

Energy Value Units
HF -535.36128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4945 2.5426 -0.4997 2.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5083 -50.9016 -50.4036 -5.5650 -13.0042 9.1734

JOB |

Energies

Energy Value Units
SCF Done: -535.361279987 Eh

Energy Value Units
HF -535.36128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4945 2.5426 -0.4997 2.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5083 -50.9016 -50.4036 -5.5650 -13.0042 9.1734

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380415838 Eh

Energy Value Units
HF -535.3804158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4218 2.4703 -0.5388 2.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5875 -50.1809 -49.6420 -5.3546 -12.4247 8.8782

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