GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497171
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: -688.325297187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6233 -2.0014 0.7882 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7636 -45.5480 -62.3547 3.6528 0.7221 18.1955

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Energies

Energy Value Units
SCF Done: -688.325297187 Eh
Zero-point correction 0.220081 Eh
Thermal correction to Energy 0.243413 Eh
Thermal correction to Enthalpy 0.244357 Eh
Thermal correction to Gibbs Free Energy 0.167843 Eh
Sum of electronic and zero-point Energies -688.105216 Eh
Sum of electronic and thermal Energies -688.081884 Eh
Sum of electronic and thermal Enthalpies -688.080940 Eh
Sum of electronic and thermal Free Energies -688.157454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6233 -2.0014 0.7882 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7636 -45.5480 -62.3547 3.6528 0.7221 18.1955

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Energies

Energy Value Units
SCF Done: -688.325297187 Eh

Energy Value Units
HF -688.3252972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6233 -2.0014 0.7882 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7636 -45.5480 -62.3547 3.6528 0.7221 18.1955

JOB |

Energies

Energy Value Units
SCF Done: -688.325297187 Eh

Energy Value Units
HF -688.3252972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6233 -2.0014 0.7882 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7636 -45.5480 -62.3547 3.6528 0.7221 18.1955

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.350106056 Eh

Energy Value Units
HF -688.3501061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4815 -1.8445 0.7423 4.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3786 -45.4911 -61.5936 3.6587 0.7363 17.4833

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