GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497122
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: -688.327584301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8128 0.4307 1.6441 4.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3522 -59.4544 -61.6699 15.2711 0.8103 -8.3290

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Energies

Energy Value Units
SCF Done: -688.327584301 Eh
Zero-point correction 0.220850 Eh
Thermal correction to Energy 0.243444 Eh
Thermal correction to Enthalpy 0.244388 Eh
Thermal correction to Gibbs Free Energy 0.170152 Eh
Sum of electronic and zero-point Energies -688.106734 Eh
Sum of electronic and thermal Energies -688.084141 Eh
Sum of electronic and thermal Enthalpies -688.083196 Eh
Sum of electronic and thermal Free Energies -688.157432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8128 0.4307 1.6441 4.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3522 -59.4545 -61.6699 15.2711 0.8103 -8.3290

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Energies

Energy Value Units
SCF Done: -688.327584301 Eh

Energy Value Units
HF -688.3275843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8128 0.4307 1.6441 4.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3522 -59.4544 -61.6699 15.2711 0.8103 -8.3290

JOB |

Energies

Energy Value Units
SCF Done: -688.327584301 Eh

Energy Value Units
HF -688.3275843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8128 0.4307 1.6441 4.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3522 -59.4544 -61.6699 15.2711 0.8103 -8.3290

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.351634395 Eh

Energy Value Units
HF -688.3516344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7000 0.3958 1.5661 4.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0700 -58.6709 -60.8849 14.6878 0.8191 -8.0446

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