GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497137
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

JOB |

Energies

Energy Value Units
SCF Done: -688.327440573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2613 -0.8400 0.6758 3.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5875 -57.7593 -66.4870 10.7287 -1.7127 7.1548

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Energies

Energy Value Units
SCF Done: -688.327440573 Eh
Zero-point correction 0.220471 Eh
Thermal correction to Energy 0.243277 Eh
Thermal correction to Enthalpy 0.244222 Eh
Thermal correction to Gibbs Free Energy 0.168844 Eh
Sum of electronic and zero-point Energies -688.106969 Eh
Sum of electronic and thermal Energies -688.084163 Eh
Sum of electronic and thermal Enthalpies -688.083219 Eh
Sum of electronic and thermal Free Energies -688.158597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2613 -0.8400 0.6758 3.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5875 -57.7593 -66.4871 10.7287 -1.7127 7.1548

JOB |

Energies

Energy Value Units
SCF Done: -688.327440573 Eh

Energy Value Units
HF -688.3274406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2613 -0.8400 0.6758 3.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5875 -57.7593 -66.4870 10.7287 -1.7127 7.1548

JOB |

Energies

Energy Value Units
SCF Done: -688.327440573 Eh

Energy Value Units
HF -688.3274406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2613 -0.8400 0.6758 3.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5875 -57.7593 -66.4870 10.7287 -1.7127 7.1548

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.351721285 Eh

Energy Value Units
HF -688.3517213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1659 -0.8215 0.6120 3.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3764 -57.0980 -65.5619 10.2966 -1.8171 6.8825

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