GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497288
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: -688.330905291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5252 1.9175 2.2907 3.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6538 -56.9949 -61.8806 -0.3620 12.0100 2.5917

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Energies

Energy Value Units
SCF Done: -688.330905290 Eh
Zero-point correction 0.221522 Eh
Thermal correction to Energy 0.243698 Eh
Thermal correction to Enthalpy 0.244642 Eh
Thermal correction to Gibbs Free Energy 0.172171 Eh
Sum of electronic and zero-point Energies -688.109383 Eh
Sum of electronic and thermal Energies -688.087208 Eh
Sum of electronic and thermal Enthalpies -688.086264 Eh
Sum of electronic and thermal Free Energies -688.158734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5252 1.9175 2.2907 3.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6538 -56.9949 -61.8806 -0.3620 12.0100 2.5917

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Energies

Energy Value Units
SCF Done: -688.330905291 Eh

Energy Value Units
HF -688.3309053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5252 1.9175 2.2907 3.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6538 -56.9949 -61.8806 -0.3620 12.0100 2.5917

JOB |

Energies

Energy Value Units
SCF Done: -688.330905291 Eh

Energy Value Units
HF -688.3309053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5252 1.9175 2.2907 3.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6538 -56.9949 -61.8806 -0.3620 12.0100 2.5917

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.355081291 Eh

Energy Value Units
HF -688.3550813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5096 1.8395 2.1753 2.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9100 -56.2569 -61.1112 -0.4561 11.6290 2.4870

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