GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497209
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18O9
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: -688.324830657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9026 3.9895 3.3071 5.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1152 -51.4812 -80.0045 5.6549 1.3220 -4.4759

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Energies

Energy Value Units
SCF Done: -688.324830657 Eh
Zero-point correction 0.220456 Eh
Thermal correction to Energy 0.243683 Eh
Thermal correction to Enthalpy 0.244627 Eh
Thermal correction to Gibbs Free Energy 0.167993 Eh
Sum of electronic and zero-point Energies -688.104375 Eh
Sum of electronic and thermal Energies -688.081148 Eh
Sum of electronic and thermal Enthalpies -688.080203 Eh
Sum of electronic and thermal Free Energies -688.156838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9026 3.9895 3.3071 5.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1152 -51.4812 -80.0045 5.6549 1.3220 -4.4759

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Energies

Energy Value Units
SCF Done: -688.324830657 Eh

Energy Value Units
HF -688.3248307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9026 3.9895 3.3071 5.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1152 -51.4812 -80.0045 5.6549 1.3220 -4.4759

JOB |

Energies

Energy Value Units
SCF Done: -688.324830657 Eh

Energy Value Units
HF -688.3248307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9026 3.9895 3.3071 5.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1152 -51.4812 -80.0045 5.6549 1.3220 -4.4759

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.349551822 Eh

Energy Value Units
HF -688.3495518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8163 3.8232 3.1649 5.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7687 -51.2537 -78.5293 5.2852 1.1993 -4.2279

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