GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496016
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: -535.357759193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5503 -2.2482 1.0614 4.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3122 -43.7954 -61.4139 -3.0013 2.9533 -5.1930

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Energies

Energy Value Units
SCF Done: -535.357759193 Eh
Zero-point correction 0.171325 Eh
Thermal correction to Energy 0.189315 Eh
Thermal correction to Enthalpy 0.190259 Eh
Thermal correction to Gibbs Free Energy 0.127146 Eh
Sum of electronic and zero-point Energies -535.186435 Eh
Sum of electronic and thermal Energies -535.168444 Eh
Sum of electronic and thermal Enthalpies -535.167500 Eh
Sum of electronic and thermal Free Energies -535.230613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5503 -2.2482 1.0614 4.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3121 -43.7954 -61.4139 -3.0013 2.9533 -5.1930

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Energies

Energy Value Units
SCF Done: -535.357759193 Eh

Energy Value Units
HF -535.3577592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5503 -2.2482 1.0614 4.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3122 -43.7954 -61.4139 -3.0013 2.9533 -5.1930

JOB |

Energies

Energy Value Units
SCF Done: -535.357759193 Eh

Energy Value Units
HF -535.3577592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5503 -2.2482 1.0614 4.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3122 -43.7954 -61.4139 -3.0013 2.9533 -5.1930

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.377295938 Eh

Energy Value Units
HF -535.3772959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4215 -2.1401 1.0110 4.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8089 -43.4335 -60.3850 -2.9305 2.7561 -4.9511

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