GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497129
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: -688.327260359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3535 -0.6270 -1.0147 3.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8143 -61.3983 -51.7715 12.0630 3.5640 8.3108

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Energies

Energy Value Units
SCF Done: -688.327260359 Eh
Zero-point correction 0.220576 Eh
Thermal correction to Energy 0.243382 Eh
Thermal correction to Enthalpy 0.244327 Eh
Thermal correction to Gibbs Free Energy 0.168774 Eh
Sum of electronic and zero-point Energies -688.106684 Eh
Sum of electronic and thermal Energies -688.083878 Eh
Sum of electronic and thermal Enthalpies -688.082934 Eh
Sum of electronic and thermal Free Energies -688.158487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3535 -0.6270 -1.0147 3.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8143 -61.3983 -51.7715 12.0630 3.5640 8.3108

JOB |

Energies

Energy Value Units
SCF Done: -688.327260359 Eh

Energy Value Units
HF -688.3272604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3535 -0.6270 -1.0147 3.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8143 -61.3983 -51.7715 12.0630 3.5640 8.3108

JOB |

Energies

Energy Value Units
SCF Done: -688.327260359 Eh

Energy Value Units
HF -688.3272604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3535 -0.6270 -1.0147 3.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8143 -61.3983 -51.7715 12.0630 3.5640 8.3108

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.351558707 Eh

Energy Value Units
HF -688.3515587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2677 -0.5619 -0.9396 3.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5802 -60.6810 -51.3211 11.5897 3.5718 8.0414

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