GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497151
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: -688.324903794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5794 1.4662 3.4729 3.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2127 -58.7784 -73.8046 4.6910 -5.9819 -1.4609

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Energies

Energy Value Units
SCF Done: -688.324903794 Eh
Zero-point correction 0.220659 Eh
Thermal correction to Energy 0.243721 Eh
Thermal correction to Enthalpy 0.244666 Eh
Thermal correction to Gibbs Free Energy 0.168987 Eh
Sum of electronic and zero-point Energies -688.104245 Eh
Sum of electronic and thermal Energies -688.081182 Eh
Sum of electronic and thermal Enthalpies -688.080238 Eh
Sum of electronic and thermal Free Energies -688.155917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5794 1.4662 3.4729 3.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2127 -58.7783 -73.8046 4.6910 -5.9819 -1.4609

JOB |

Energies

Energy Value Units
SCF Done: -688.324903794 Eh

Energy Value Units
HF -688.3249038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5794 1.4661 3.4729 3.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2127 -58.7784 -73.8046 4.6910 -5.9819 -1.4609

JOB |

Energies

Energy Value Units
SCF Done: -688.324903794 Eh

Energy Value Units
HF -688.3249038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5794 1.4661 3.4729 3.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2127 -58.7784 -73.8046 4.6910 -5.9819 -1.4609

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.349619959 Eh

Energy Value Units
HF -688.34962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6162 1.3507 3.3244 3.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7481 -58.2210 -72.6012 4.3959 -5.6255 -1.3805

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