GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497249
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: -688.328663853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6575 1.5228 0.6579 4.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2634 -63.2764 -45.4869 3.4418 8.2690 15.7684

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Energies

Energy Value Units
SCF Done: -688.328663853 Eh
Zero-point correction 0.221860 Eh
Thermal correction to Energy 0.244184 Eh
Thermal correction to Enthalpy 0.245128 Eh
Thermal correction to Gibbs Free Energy 0.172559 Eh
Sum of electronic and zero-point Energies -688.106803 Eh
Sum of electronic and thermal Energies -688.084480 Eh
Sum of electronic and thermal Enthalpies -688.083536 Eh
Sum of electronic and thermal Free Energies -688.156104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6575 1.5228 0.6579 4.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2634 -63.2764 -45.4869 3.4418 8.2690 15.7684

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Energies

Energy Value Units
SCF Done: -688.328663853 Eh

Energy Value Units
HF -688.3286639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6575 1.5228 0.6579 4.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2634 -63.2764 -45.4869 3.4418 8.2690 15.7684

JOB |

Energies

Energy Value Units
SCF Done: -688.328663853 Eh

Energy Value Units
HF -688.3286639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6575 1.5228 0.6579 4.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2634 -63.2764 -45.4869 3.4418 8.2690 15.7684

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.353152428 Eh

Energy Value Units
HF -688.3531524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5434 1.4015 0.5871 3.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3729 -62.6387 -45.2353 3.4553 8.1400 15.1387

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