GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496068
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: -535.361550690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0952 -0.6962 2.4742 7.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8413 -47.0447 -46.1346 7.7499 0.3537 11.6690

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Energies

Energy Value Units
SCF Done: -535.361550690 Eh
Zero-point correction 0.170526 Eh
Thermal correction to Energy 0.188457 Eh
Thermal correction to Enthalpy 0.189401 Eh
Thermal correction to Gibbs Free Energy 0.125980 Eh
Sum of electronic and zero-point Energies -535.191025 Eh
Sum of electronic and thermal Energies -535.173094 Eh
Sum of electronic and thermal Enthalpies -535.172149 Eh
Sum of electronic and thermal Free Energies -535.235570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0952 -0.6962 2.4742 7.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8413 -47.0447 -46.1346 7.7499 0.3537 11.6690

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Energies

Energy Value Units
SCF Done: -535.361550690 Eh

Energy Value Units
HF -535.3615507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0952 -0.6962 2.4742 7.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8413 -47.0447 -46.1346 7.7499 0.3537 11.6690

JOB |

Energies

Energy Value Units
SCF Done: -535.361550690 Eh

Energy Value Units
HF -535.3615507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0952 -0.6962 2.4742 7.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8413 -47.0447 -46.1346 7.7499 0.3537 11.6690

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380573535 Eh

Energy Value Units
HF -535.3805735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8163 -0.6915 2.3901 7.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2873 -46.5152 -45.5451 7.4276 0.4253 11.2908

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