GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF78
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497286
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: -688.330795832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5459 0.3925 6.7224 8.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8178 -48.9458 -77.2653 16.1240 -5.8251 -3.2618

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Energies

Energy Value Units
SCF Done: -688.330795832 Eh
Zero-point correction 0.221450 Eh
Thermal correction to Energy 0.243693 Eh
Thermal correction to Enthalpy 0.244637 Eh
Thermal correction to Gibbs Free Energy 0.172149 Eh
Sum of electronic and zero-point Energies -688.109346 Eh
Sum of electronic and thermal Energies -688.087103 Eh
Sum of electronic and thermal Enthalpies -688.086159 Eh
Sum of electronic and thermal Free Energies -688.158647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5459 0.3925 6.7224 8.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8178 -48.9458 -77.2653 16.1240 -5.8251 -3.2618

JOB |

Energies

Energy Value Units
SCF Done: -688.330795832 Eh

Energy Value Units
HF -688.3307958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5459 0.3925 6.7224 8.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8178 -48.9458 -77.2653 16.1240 -5.8251 -3.2618

JOB |

Energies

Energy Value Units
SCF Done: -688.330795832 Eh

Energy Value Units
HF -688.3307958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5459 0.3925 6.7224 8.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8178 -48.9458 -77.2653 16.1240 -5.8251 -3.2618

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354838408 Eh

Energy Value Units
HF -688.3548384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3999 0.3822 6.4446 8.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2416 -48.5517 -75.9954 15.6790 -5.6248 -3.1604

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