GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496054
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: -535.360898472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5181 3.1638 0.5810 3.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2432 -52.4547 -48.0346 4.3558 -15.4866 4.8066

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Energies

Energy Value Units
SCF Done: -535.360898472 Eh
Zero-point correction 0.170750 Eh
Thermal correction to Energy 0.188506 Eh
Thermal correction to Enthalpy 0.189450 Eh
Thermal correction to Gibbs Free Energy 0.126174 Eh
Sum of electronic and zero-point Energies -535.190148 Eh
Sum of electronic and thermal Energies -535.172392 Eh
Sum of electronic and thermal Enthalpies -535.171448 Eh
Sum of electronic and thermal Free Energies -535.234725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5181 3.1638 0.5810 3.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2432 -52.4547 -48.0346 4.3558 -15.4866 4.8066

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Energies

Energy Value Units
SCF Done: -535.360898472 Eh

Energy Value Units
HF -535.3608985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5181 3.1638 0.5810 3.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2432 -52.4547 -48.0346 4.3558 -15.4866 4.8066

JOB |

Energies

Energy Value Units
SCF Done: -535.360898472 Eh

Energy Value Units
HF -535.3608985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5181 3.1638 0.5810 3.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2432 -52.4547 -48.0346 4.3558 -15.4866 4.8066

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380106972 Eh

Energy Value Units
HF -535.380107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4588 3.1042 0.5416 3.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2268 -51.6613 -47.4377 4.1616 -14.9261 4.5153

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