GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497169
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: -688.325131802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5797 2.0284 0.2291 5.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6446 -54.3034 -56.4247 4.7400 -6.0493 13.1557

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Energies

Energy Value Units
SCF Done: -688.325131802 Eh
Zero-point correction 0.220452 Eh
Thermal correction to Energy 0.243472 Eh
Thermal correction to Enthalpy 0.244416 Eh
Thermal correction to Gibbs Free Energy 0.168452 Eh
Sum of electronic and zero-point Energies -688.104680 Eh
Sum of electronic and thermal Energies -688.081660 Eh
Sum of electronic and thermal Enthalpies -688.080716 Eh
Sum of electronic and thermal Free Energies -688.156680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5797 2.0284 0.2291 5.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6446 -54.3034 -56.4247 4.7400 -6.0493 13.1557

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Energies

Energy Value Units
SCF Done: -688.325131802 Eh

Energy Value Units
HF -688.3251318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5797 2.0284 0.2291 5.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6446 -54.3034 -56.4247 4.7400 -6.0493 13.1557

JOB |

Energies

Energy Value Units
SCF Done: -688.325131802 Eh

Energy Value Units
HF -688.3251318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5797 2.0284 0.2291 5.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6446 -54.3034 -56.4247 4.7400 -6.0493 13.1557

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.349468228 Eh

Energy Value Units
HF -688.3494682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3836 1.9558 0.1837 4.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3640 -53.9730 -55.7822 4.4887 -5.6561 12.5463

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