GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497181
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: -688.327280134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0957 1.1008 -0.8966 2.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4402 -45.9651 -67.8804 -9.4323 24.6877 12.2503

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Energies

Energy Value Units
SCF Done: -688.327280134 Eh
Zero-point correction 0.220420 Eh
Thermal correction to Energy 0.243241 Eh
Thermal correction to Enthalpy 0.244185 Eh
Thermal correction to Gibbs Free Energy 0.168791 Eh
Sum of electronic and zero-point Energies -688.106860 Eh
Sum of electronic and thermal Energies -688.084039 Eh
Sum of electronic and thermal Enthalpies -688.083095 Eh
Sum of electronic and thermal Free Energies -688.158489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0957 1.1008 -0.8966 2.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4402 -45.9651 -67.8804 -9.4323 24.6877 12.2503

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Energies

Energy Value Units
SCF Done: -688.327280134 Eh

Energy Value Units
HF -688.3272801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0957 1.1008 -0.8966 2.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4402 -45.9651 -67.8804 -9.4323 24.6877 12.2503

JOB |

Energies

Energy Value Units
SCF Done: -688.327280134 Eh

Energy Value Units
HF -688.3272801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0957 1.1008 -0.8966 2.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4402 -45.9651 -67.8804 -9.4323 24.6877 12.2503

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.351602378 Eh

Energy Value Units
HF -688.3516024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0570 1.0159 -0.8704 2.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2857 -45.8239 -66.8758 -9.0604 23.6789 11.7408

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