GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497199
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: -688.326761373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4749 0.8825 -0.1281 2.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8754 -45.3201 -62.4522 -0.9434 0.9181 -9.1741

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Energies

Energy Value Units
SCF Done: -688.326761373 Eh
Zero-point correction 0.220705 Eh
Thermal correction to Energy 0.243482 Eh
Thermal correction to Enthalpy 0.244426 Eh
Thermal correction to Gibbs Free Energy 0.169212 Eh
Sum of electronic and zero-point Energies -688.106056 Eh
Sum of electronic and thermal Energies -688.083280 Eh
Sum of electronic and thermal Enthalpies -688.082336 Eh
Sum of electronic and thermal Free Energies -688.157549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4749 0.8825 -0.1281 2.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8754 -45.3201 -62.4522 -0.9434 0.9181 -9.1741

JOB |

Energies

Energy Value Units
SCF Done: -688.326761373 Eh

Energy Value Units
HF -688.3267614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4749 0.8825 -0.1281 2.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8754 -45.3201 -62.4521 -0.9434 0.9181 -9.1741

JOB |

Energies

Energy Value Units
SCF Done: -688.326761373 Eh

Energy Value Units
HF -688.3267614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4749 0.8825 -0.1281 2.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8754 -45.3201 -62.4521 -0.9434 0.9181 -9.1741

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.350935444 Eh

Energy Value Units
HF -688.3509354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3306 0.8190 -0.0643 2.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5638 -45.1026 -61.6577 -0.8738 0.7697 -9.0094

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