GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF77
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497284
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: -688.330715657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3679 -0.7757 7.8326 9.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3530 -52.2818 -75.4564 -9.6946 4.5321 -8.5358

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Energies

Energy Value Units
SCF Done: -688.330715657 Eh
Zero-point correction 0.221376 Eh
Thermal correction to Energy 0.243679 Eh
Thermal correction to Enthalpy 0.244624 Eh
Thermal correction to Gibbs Free Energy 0.171781 Eh
Sum of electronic and zero-point Energies -688.109339 Eh
Sum of electronic and thermal Energies -688.087036 Eh
Sum of electronic and thermal Enthalpies -688.086092 Eh
Sum of electronic and thermal Free Energies -688.158935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3679 -0.7757 7.8326 9.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3530 -52.2818 -75.4564 -9.6946 4.5321 -8.5358

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Energies

Energy Value Units
SCF Done: -688.330715657 Eh

Energy Value Units
HF -688.3307157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3679 -0.7757 7.8326 9.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3530 -52.2818 -75.4564 -9.6946 4.5321 -8.5358

JOB |

Energies

Energy Value Units
SCF Done: -688.330715657 Eh

Energy Value Units
HF -688.3307157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3679 -0.7757 7.8326 9.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3530 -52.2818 -75.4564 -9.6946 4.5321 -8.5358

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354720108 Eh

Energy Value Units
HF -688.3547201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2321 -0.7641 7.5428 8.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8113 -51.8602 -74.1551 -9.2444 4.3427 -8.2462

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