GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496080
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: -535.361031983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0779 -0.4727 4.1882 6.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0317 -60.8177 -40.8677 -8.4203 3.2088 -0.5836

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Energies

Energy Value Units
SCF Done: -535.361031983 Eh
Zero-point correction 0.170376 Eh
Thermal correction to Energy 0.188386 Eh
Thermal correction to Enthalpy 0.189330 Eh
Thermal correction to Gibbs Free Energy 0.124494 Eh
Sum of electronic and zero-point Energies -535.190656 Eh
Sum of electronic and thermal Energies -535.172646 Eh
Sum of electronic and thermal Enthalpies -535.171702 Eh
Sum of electronic and thermal Free Energies -535.236538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0779 -0.4727 4.1882 6.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0317 -60.8177 -40.8677 -8.4203 3.2088 -0.5836

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Energies

Energy Value Units
SCF Done: -535.361031983 Eh

Energy Value Units
HF -535.361032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0779 -0.4727 4.1882 6.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0317 -60.8177 -40.8677 -8.4203 3.2088 -0.5836

JOB |

Energies

Energy Value Units
SCF Done: -535.361031983 Eh

Energy Value Units
HF -535.361032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0779 -0.4727 4.1882 6.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0317 -60.8177 -40.8677 -8.4203 3.2088 -0.5836

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380191858 Eh

Energy Value Units
HF -535.3801919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8853 -0.5053 4.0284 6.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0007 -59.7145 -40.4761 -8.0662 3.0734 -0.6959

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