GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497223
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: -688.330266458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4275 -0.3093 4.0833 6.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9826 -50.2073 -76.9744 9.3498 9.3266 -6.3935

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Energies

Energy Value Units
SCF Done: -688.330266458 Eh
Zero-point correction 0.221391 Eh
Thermal correction to Energy 0.243603 Eh
Thermal correction to Enthalpy 0.244548 Eh
Thermal correction to Gibbs Free Energy 0.171930 Eh
Sum of electronic and zero-point Energies -688.108876 Eh
Sum of electronic and thermal Energies -688.086663 Eh
Sum of electronic and thermal Enthalpies -688.085719 Eh
Sum of electronic and thermal Free Energies -688.158337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4275 -0.3093 4.0833 6.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9826 -50.2073 -76.9744 9.3498 9.3266 -6.3935

JOB |

Energies

Energy Value Units
SCF Done: -688.330266458 Eh

Energy Value Units
HF -688.3302665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4275 -0.3093 4.0833 6.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9826 -50.2073 -76.9744 9.3498 9.3266 -6.3935

JOB |

Energies

Energy Value Units
SCF Done: -688.330266458 Eh

Energy Value Units
HF -688.3302665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4275 -0.3093 4.0833 6.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9826 -50.2073 -76.9744 9.3498 9.3266 -6.3935

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354305871 Eh

Energy Value Units
HF -688.3543059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3009 -0.3126 3.9715 5.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4804 -49.8201 -75.6843 9.0884 8.8799 -6.1585

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