GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497167
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: -688.329324412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4736 4.4426 0.8427 7.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3619 -57.7682 -76.2079 -10.8836 -1.4723 -22.1034

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Energies

Energy Value Units
SCF Done: -688.329324412 Eh
Zero-point correction 0.220814 Eh
Thermal correction to Energy 0.243512 Eh
Thermal correction to Enthalpy 0.244457 Eh
Thermal correction to Gibbs Free Energy 0.170824 Eh
Sum of electronic and zero-point Energies -688.108510 Eh
Sum of electronic and thermal Energies -688.085812 Eh
Sum of electronic and thermal Enthalpies -688.084868 Eh
Sum of electronic and thermal Free Energies -688.158501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4736 4.4426 0.8427 7.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3619 -57.7682 -76.2079 -10.8836 -1.4723 -22.1034

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Energies

Energy Value Units
SCF Done: -688.329324412 Eh

Energy Value Units
HF -688.3293244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4736 4.4426 0.8427 7.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3619 -57.7682 -76.2079 -10.8836 -1.4723 -22.1034

JOB |

Energies

Energy Value Units
SCF Done: -688.329324412 Eh

Energy Value Units
HF -688.3293244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4736 4.4426 0.8427 7.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3619 -57.7682 -76.2079 -10.8836 -1.4723 -22.1034

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.353277194 Eh

Energy Value Units
HF -688.3532772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3688 4.3027 0.7958 6.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2926 -56.9380 -74.9939 -10.5326 -1.3660 -21.3787

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