GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF87
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497300
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: -688.327253907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9473 0.5104 4.7635 5.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6673 -57.6760 -73.3214 -5.5004 -9.8500 4.2185

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Energies

Energy Value Units
SCF Done: -688.327253907 Eh
Zero-point correction 0.221102 Eh
Thermal correction to Energy 0.243868 Eh
Thermal correction to Enthalpy 0.244813 Eh
Thermal correction to Gibbs Free Energy 0.170803 Eh
Sum of electronic and zero-point Energies -688.106152 Eh
Sum of electronic and thermal Energies -688.083386 Eh
Sum of electronic and thermal Enthalpies -688.082441 Eh
Sum of electronic and thermal Free Energies -688.156451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9473 0.5104 4.7635 5.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6673 -57.6760 -73.3214 -5.5004 -9.8500 4.2185

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Energies

Energy Value Units
SCF Done: -688.327253907 Eh

Energy Value Units
HF -688.3272539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9473 0.5104 4.7635 5.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6673 -57.6760 -73.3214 -5.5004 -9.8500 4.2185

JOB |

Energies

Energy Value Units
SCF Done: -688.327253907 Eh

Energy Value Units
HF -688.3272539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9473 0.5104 4.7635 5.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6673 -57.6760 -73.3214 -5.5004 -9.8500 4.2185

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.351995548 Eh

Energy Value Units
HF -688.3519955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8139 0.4186 4.5831 5.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1955 -56.9474 -72.1998 -5.3117 -9.3812 4.0515

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