GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497219
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: -688.328501204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5684 2.0966 1.6945 4.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4898 -66.9472 -55.2684 0.9512 8.5539 -12.2644

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Energies

Energy Value Units
SCF Done: -688.328501204 Eh
Zero-point correction 0.221975 Eh
Thermal correction to Energy 0.244214 Eh
Thermal correction to Enthalpy 0.245158 Eh
Thermal correction to Gibbs Free Energy 0.172681 Eh
Sum of electronic and zero-point Energies -688.106527 Eh
Sum of electronic and thermal Energies -688.084287 Eh
Sum of electronic and thermal Enthalpies -688.083343 Eh
Sum of electronic and thermal Free Energies -688.155820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5684 2.0966 1.6945 4.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4898 -66.9472 -55.2684 0.9512 8.5539 -12.2644

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Energies

Energy Value Units
SCF Done: -688.328501204 Eh

Energy Value Units
HF -688.3285012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5684 2.0966 1.6945 4.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4898 -66.9472 -55.2684 0.9512 8.5539 -12.2644

JOB |

Energies

Energy Value Units
SCF Done: -688.328501204 Eh

Energy Value Units
HF -688.3285012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5684 2.0966 1.6945 4.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4898 -66.9472 -55.2684 0.9512 8.5539 -12.2644

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.353272439 Eh

Energy Value Units
HF -688.3532724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4404 1.9981 1.6484 4.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2547 -66.0157 -54.8230 0.8899 8.0566 -11.8342

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