GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497193
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: -688.324557054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2535 0.5297 4.5442 4.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8671 -55.5596 -68.3992 7.3244 -9.9160 0.7335

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Energies

Energy Value Units
SCF Done: -688.324557054 Eh
Zero-point correction 0.220504 Eh
Thermal correction to Energy 0.243602 Eh
Thermal correction to Enthalpy 0.244546 Eh
Thermal correction to Gibbs Free Energy 0.168317 Eh
Sum of electronic and zero-point Energies -688.104053 Eh
Sum of electronic and thermal Energies -688.080955 Eh
Sum of electronic and thermal Enthalpies -688.080011 Eh
Sum of electronic and thermal Free Energies -688.156240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2535 0.5297 4.5442 4.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8672 -55.5596 -68.3992 7.3244 -9.9160 0.7335

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Energies

Energy Value Units
SCF Done: -688.324557054 Eh

Energy Value Units
HF -688.3245571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2535 0.5297 4.5442 4.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8671 -55.5596 -68.3992 7.3244 -9.9160 0.7335

JOB |

Energies

Energy Value Units
SCF Done: -688.324557054 Eh

Energy Value Units
HF -688.3245571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2535 0.5297 4.5442 4.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8671 -55.5596 -68.3992 7.3244 -9.9160 0.7335

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.349277643 Eh

Energy Value Units
HF -688.3492776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2356 0.4695 4.4067 4.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2410 -55.0789 -67.3555 6.9820 -9.5852 0.7831

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