GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497231
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: -688.330337439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0914 0.7697 3.5097 6.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2988 -46.7908 -76.1999 9.7117 -10.9401 3.0440

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Energies

Energy Value Units
SCF Done: -688.330337439 Eh
Zero-point correction 0.221397 Eh
Thermal correction to Energy 0.243621 Eh
Thermal correction to Enthalpy 0.244565 Eh
Thermal correction to Gibbs Free Energy 0.171847 Eh
Sum of electronic and zero-point Energies -688.108940 Eh
Sum of electronic and thermal Energies -688.086717 Eh
Sum of electronic and thermal Enthalpies -688.085773 Eh
Sum of electronic and thermal Free Energies -688.158490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0914 0.7697 3.5097 6.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2988 -46.7908 -76.1999 9.7117 -10.9401 3.0440

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Energies

Energy Value Units
SCF Done: -688.330337439 Eh

Energy Value Units
HF -688.3303374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0914 0.7697 3.5097 6.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2988 -46.7908 -76.1999 9.7117 -10.9401 3.0440

JOB |

Energies

Energy Value Units
SCF Done: -688.330337439 Eh

Energy Value Units
HF -688.3303374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0914 0.7697 3.5097 6.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2988 -46.7908 -76.1999 9.7117 -10.9401 3.0440

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354403306 Eh

Energy Value Units
HF -688.3544033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9557 0.7778 3.3836 6.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7036 -46.4877 -74.9436 9.3466 -10.4499 2.9162

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