GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF65
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497257
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: -688.329124385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8046 -3.4966 -0.5037 5.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7178 -80.9287 -57.3069 -5.6409 0.9119 -3.3592

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Energies

Energy Value Units
SCF Done: -688.329124385 Eh
Zero-point correction 0.221344 Eh
Thermal correction to Energy 0.243803 Eh
Thermal correction to Enthalpy 0.244748 Eh
Thermal correction to Gibbs Free Energy 0.171960 Eh
Sum of electronic and zero-point Energies -688.107781 Eh
Sum of electronic and thermal Energies -688.085321 Eh
Sum of electronic and thermal Enthalpies -688.084377 Eh
Sum of electronic and thermal Free Energies -688.157165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8046 -3.4966 -0.5037 5.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7178 -80.9287 -57.3069 -5.6409 0.9119 -3.3592

JOB |

Energies

Energy Value Units
SCF Done: -688.329124385 Eh

Energy Value Units
HF -688.3291244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8046 -3.4966 -0.5037 5.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7178 -80.9287 -57.3069 -5.6409 0.9119 -3.3592

JOB |

Energies

Energy Value Units
SCF Done: -688.329124385 Eh

Energy Value Units
HF -688.3291244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8046 -3.4966 -0.5037 5.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7178 -80.9287 -57.3069 -5.6409 0.9119 -3.3592

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.353055645 Eh

Energy Value Units
HF -688.3530556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6961 -3.3724 -0.5051 5.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7607 -79.4828 -56.6620 -5.4421 0.8817 -3.3233

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