GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497175
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: -688.329229545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7073 0.9891 1.4141 4.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7108 -55.9448 -65.9483 -1.1154 7.3669 9.9040

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Energies

Energy Value Units
SCF Done: -688.329229545 Eh
Zero-point correction 0.221377 Eh
Thermal correction to Energy 0.243909 Eh
Thermal correction to Enthalpy 0.244853 Eh
Thermal correction to Gibbs Free Energy 0.171662 Eh
Sum of electronic and zero-point Energies -688.107853 Eh
Sum of electronic and thermal Energies -688.085321 Eh
Sum of electronic and thermal Enthalpies -688.084377 Eh
Sum of electronic and thermal Free Energies -688.157568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7073 0.9891 1.4141 4.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7108 -55.9448 -65.9483 -1.1154 7.3669 9.9040

JOB |

Energies

Energy Value Units
SCF Done: -688.329229545 Eh

Energy Value Units
HF -688.3292295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7073 0.9891 1.4141 4.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7108 -55.9448 -65.9483 -1.1154 7.3669 9.9040

JOB |

Energies

Energy Value Units
SCF Done: -688.329229545 Eh

Energy Value Units
HF -688.3292295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7073 0.9891 1.4141 4.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7108 -55.9448 -65.9483 -1.1154 7.3669 9.9040

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.353646423 Eh

Energy Value Units
HF -688.3536464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5742 0.9243 1.3841 3.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9087 -55.6238 -65.0006 -1.1991 6.8283 9.5127

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