GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497225
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: -688.330719176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2941 2.4571 1.6095 2.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1783 -61.6809 -57.6411 -2.5149 -5.7551 0.3670

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Energies

Energy Value Units
SCF Done: -688.330719176 Eh
Zero-point correction 0.221262 Eh
Thermal correction to Energy 0.243523 Eh
Thermal correction to Enthalpy 0.244467 Eh
Thermal correction to Gibbs Free Energy 0.171857 Eh
Sum of electronic and zero-point Energies -688.109458 Eh
Sum of electronic and thermal Energies -688.087196 Eh
Sum of electronic and thermal Enthalpies -688.086252 Eh
Sum of electronic and thermal Free Energies -688.158862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2941 2.4571 1.6095 2.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1783 -61.6809 -57.6411 -2.5149 -5.7551 0.3670

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Energies

Energy Value Units
SCF Done: -688.330719176 Eh

Energy Value Units
HF -688.3307192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2941 2.4571 1.6095 2.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1783 -61.6809 -57.6411 -2.5149 -5.7551 0.3670

JOB |

Energies

Energy Value Units
SCF Done: -688.330719176 Eh

Energy Value Units
HF -688.3307192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2941 2.4571 1.6095 2.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1783 -61.6809 -57.6411 -2.5149 -5.7551 0.3670

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354693476 Eh

Energy Value Units
HF -688.3546935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2913 2.3676 1.5204 2.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4799 -60.8780 -56.9883 -2.3770 -5.4466 0.3902

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