GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF60
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497253
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

JOB |

Energies

Energy Value Units
SCF Done: -688.329949635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3444 0.3817 3.3547 6.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2685 -71.0780 -44.4020 -11.4388 10.0255 -10.4723

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Energies

Energy Value Units
SCF Done: -688.329949635 Eh
Zero-point correction 0.221163 Eh
Thermal correction to Energy 0.243475 Eh
Thermal correction to Enthalpy 0.244419 Eh
Thermal correction to Gibbs Free Energy 0.171796 Eh
Sum of electronic and zero-point Energies -688.108787 Eh
Sum of electronic and thermal Energies -688.086475 Eh
Sum of electronic and thermal Enthalpies -688.085531 Eh
Sum of electronic and thermal Free Energies -688.158154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3444 0.3817 3.3547 6.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2685 -71.0780 -44.4020 -11.4388 10.0255 -10.4723

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Energies

Energy Value Units
SCF Done: -688.329949635 Eh

Energy Value Units
HF -688.3299496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3444 0.3817 3.3547 6.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2685 -71.0780 -44.4020 -11.4388 10.0255 -10.4723

JOB |

Energies

Energy Value Units
SCF Done: -688.329949635 Eh

Energy Value Units
HF -688.3299496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3444 0.3817 3.3547 6.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2685 -71.0780 -44.4020 -11.4388 10.0255 -10.4723

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354087244 Eh

Energy Value Units
HF -688.3540872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1972 0.3620 3.2654 6.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4612 -69.9033 -44.1301 -11.0838 9.5939 -10.1054

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