GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496066
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: -535.361289329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3713 -3.4658 1.4476 4.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0407 -38.1702 -51.6871 4.8544 16.5144 2.1899

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Energies

Energy Value Units
SCF Done: -535.361289329 Eh
Zero-point correction 0.170555 Eh
Thermal correction to Energy 0.188461 Eh
Thermal correction to Enthalpy 0.189405 Eh
Thermal correction to Gibbs Free Energy 0.125662 Eh
Sum of electronic and zero-point Energies -535.190734 Eh
Sum of electronic and thermal Energies -535.172829 Eh
Sum of electronic and thermal Enthalpies -535.171884 Eh
Sum of electronic and thermal Free Energies -535.235628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3713 -3.4658 1.4476 4.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0407 -38.1702 -51.6871 4.8544 16.5144 2.1899

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Energies

Energy Value Units
SCF Done: -535.361289329 Eh

Energy Value Units
HF -535.3612893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3713 -3.4658 1.4476 4.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0407 -38.1702 -51.6871 4.8544 16.5144 2.1899

JOB |

Energies

Energy Value Units
SCF Done: -535.361289329 Eh

Energy Value Units
HF -535.3612893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3713 -3.4658 1.4476 4.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0407 -38.1702 -51.6871 4.8544 16.5144 2.1899

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380463128 Eh

Energy Value Units
HF -535.3804631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2895 -3.4033 1.3975 4.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0169 -37.8870 -50.9867 4.5655 15.8529 2.0450

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