GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497145
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: -688.327623884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3233 -1.6000 -1.1520 3.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1457 -59.2452 -43.8267 6.5419 3.8029 3.2309

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Energies

Energy Value Units
SCF Done: -688.327623884 Eh
Zero-point correction 0.220444 Eh
Thermal correction to Energy 0.243304 Eh
Thermal correction to Enthalpy 0.244248 Eh
Thermal correction to Gibbs Free Energy 0.168924 Eh
Sum of electronic and zero-point Energies -688.107180 Eh
Sum of electronic and thermal Energies -688.084320 Eh
Sum of electronic and thermal Enthalpies -688.083376 Eh
Sum of electronic and thermal Free Energies -688.158700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3233 -1.6000 -1.1520 3.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1457 -59.2452 -43.8267 6.5419 3.8029 3.2309

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Energies

Energy Value Units
SCF Done: -688.327623884 Eh

Energy Value Units
HF -688.3276239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3233 -1.6000 -1.1520 3.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1457 -59.2452 -43.8267 6.5419 3.8029 3.2309

JOB |

Energies

Energy Value Units
SCF Done: -688.327623884 Eh

Energy Value Units
HF -688.3276239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3233 -1.6000 -1.1520 3.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1457 -59.2452 -43.8267 6.5419 3.8029 3.2309

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.351754314 Eh

Energy Value Units
HF -688.3517543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1333 -1.5769 -1.1844 3.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5952 -58.7491 -43.5394 6.1631 3.5199 3.1848

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