GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF70
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497276
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: -688.325774698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6775 0.3779 0.8057 2.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9111 -48.7462 -74.0279 -9.4667 -0.7899 0.2812

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Energies

Energy Value Units
SCF Done: -688.325774698 Eh
Zero-point correction 0.220583 Eh
Thermal correction to Energy 0.243594 Eh
Thermal correction to Enthalpy 0.244538 Eh
Thermal correction to Gibbs Free Energy 0.168758 Eh
Sum of electronic and zero-point Energies -688.105192 Eh
Sum of electronic and thermal Energies -688.082181 Eh
Sum of electronic and thermal Enthalpies -688.081237 Eh
Sum of electronic and thermal Free Energies -688.157016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6775 0.3779 0.8057 2.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9112 -48.7462 -74.0279 -9.4667 -0.7900 0.2812

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Energies

Energy Value Units
SCF Done: -688.325774698 Eh

Energy Value Units
HF -688.3257747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6775 0.3779 0.8057 2.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9111 -48.7462 -74.0279 -9.4667 -0.7900 0.2812

JOB |

Energies

Energy Value Units
SCF Done: -688.325774698 Eh

Energy Value Units
HF -688.3257747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6775 0.3779 0.8057 2.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9111 -48.7462 -74.0279 -9.4667 -0.7900 0.2812

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.350343146 Eh

Energy Value Units
HF -688.3503431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5082 0.3838 0.8310 2.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2161 -48.4507 -72.8774 -8.9546 -0.8066 0.2190

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