GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF89
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497302
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: -688.330191755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7089 -5.5402 1.5706 5.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7076 -63.5316 -60.2248 -28.4670 -1.5579 -1.2804

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Energies

Energy Value Units
SCF Done: -688.330191755 Eh
Zero-point correction 0.221028 Eh
Thermal correction to Energy 0.243439 Eh
Thermal correction to Enthalpy 0.244384 Eh
Thermal correction to Gibbs Free Energy 0.171280 Eh
Sum of electronic and zero-point Energies -688.109164 Eh
Sum of electronic and thermal Energies -688.086752 Eh
Sum of electronic and thermal Enthalpies -688.085808 Eh
Sum of electronic and thermal Free Energies -688.158912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7089 -5.5402 1.5706 5.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7076 -63.5315 -60.2248 -28.4670 -1.5579 -1.2804

JOB |

Energies

Energy Value Units
SCF Done: -688.330191755 Eh

Energy Value Units
HF -688.3301918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7089 -5.5402 1.5706 5.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7076 -63.5316 -60.2248 -28.4670 -1.5579 -1.2804

JOB |

Energies

Energy Value Units
SCF Done: -688.330191755 Eh

Energy Value Units
HF -688.3301918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7089 -5.5402 1.5706 5.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7076 -63.5316 -60.2248 -28.4670 -1.5579 -1.2804

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354398507 Eh

Energy Value Units
HF -688.3543985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6929 -5.3683 1.4556 5.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1186 -62.4975 -59.5132 -27.4357 -1.3905 -1.1867

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