GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497233
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: -688.330598714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0246 2.1122 1.7345 2.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3606 -60.3088 -58.7288 2.3077 10.1163 0.3546

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Energies

Energy Value Units
SCF Done: -688.330598714 Eh
Zero-point correction 0.221572 Eh
Thermal correction to Energy 0.243670 Eh
Thermal correction to Enthalpy 0.244614 Eh
Thermal correction to Gibbs Free Energy 0.172500 Eh
Sum of electronic and zero-point Energies -688.109027 Eh
Sum of electronic and thermal Energies -688.086929 Eh
Sum of electronic and thermal Enthalpies -688.085985 Eh
Sum of electronic and thermal Free Energies -688.158099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0246 2.1122 1.7345 2.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3606 -60.3088 -58.7288 2.3077 10.1163 0.3546

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Energies

Energy Value Units
SCF Done: -688.330598714 Eh

Energy Value Units
HF -688.3305987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0246 2.1122 1.7345 2.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3606 -60.3088 -58.7288 2.3077 10.1163 0.3546

JOB |

Energies

Energy Value Units
SCF Done: -688.330598714 Eh

Energy Value Units
HF -688.3305987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0246 2.1122 1.7345 2.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3606 -60.3088 -58.7288 2.3077 10.1163 0.3546

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354576005 Eh

Energy Value Units
HF -688.354576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0119 2.0306 1.6456 2.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6686 -59.5659 -58.0147 2.2716 9.7179 0.3312

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