GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497187
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: -688.330753827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7332 -1.7432 -0.0066 2.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3344 -58.6865 -68.4326 -26.7153 -6.5238 16.5230

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Energies

Energy Value Units
SCF Done: -688.330753827 Eh
Zero-point correction 0.221113 Eh
Thermal correction to Energy 0.243444 Eh
Thermal correction to Enthalpy 0.244388 Eh
Thermal correction to Gibbs Free Energy 0.171675 Eh
Sum of electronic and zero-point Energies -688.109641 Eh
Sum of electronic and thermal Energies -688.087310 Eh
Sum of electronic and thermal Enthalpies -688.086366 Eh
Sum of electronic and thermal Free Energies -688.159079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7332 -1.7432 -0.0066 2.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3344 -58.6865 -68.4326 -26.7153 -6.5238 16.5230

JOB |

Energies

Energy Value Units
SCF Done: -688.330753827 Eh

Energy Value Units
HF -688.3307538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7332 -1.7432 -0.0066 2.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3344 -58.6865 -68.4326 -26.7153 -6.5238 16.5230

JOB |

Energies

Energy Value Units
SCF Done: -688.330753827 Eh

Energy Value Units
HF -688.3307538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7332 -1.7432 -0.0066 2.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3344 -58.6865 -68.4326 -26.7153 -6.5238 16.5230

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354587146 Eh

Energy Value Units
HF -688.3545871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7125 -1.6726 0.0514 2.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8559 -57.9923 -67.3978 -25.9073 -6.2938 15.9863

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