GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497159
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: -688.327289753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0161 0.5438 -3.0634 5.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3025 -58.5667 -62.6752 -10.9319 -15.3076 -9.4992

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Energies

Energy Value Units
SCF Done: -688.327289753 Eh
Zero-point correction 0.220937 Eh
Thermal correction to Energy 0.243489 Eh
Thermal correction to Enthalpy 0.244433 Eh
Thermal correction to Gibbs Free Energy 0.169749 Eh
Sum of electronic and zero-point Energies -688.106352 Eh
Sum of electronic and thermal Energies -688.083801 Eh
Sum of electronic and thermal Enthalpies -688.082857 Eh
Sum of electronic and thermal Free Energies -688.157540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0161 0.5438 -3.0634 5.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3025 -58.5667 -62.6752 -10.9319 -15.3076 -9.4992

JOB |

Energies

Energy Value Units
SCF Done: -688.327289753 Eh

Energy Value Units
HF -688.3272898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0161 0.5438 -3.0634 5.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3025 -58.5667 -62.6752 -10.9319 -15.3076 -9.4992

JOB |

Energies

Energy Value Units
SCF Done: -688.327289753 Eh

Energy Value Units
HF -688.3272898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0161 0.5438 -3.0634 5.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3025 -58.5667 -62.6752 -10.9319 -15.3076 -9.4992

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.351503263 Eh

Energy Value Units
HF -688.3515033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8835 0.5022 -2.9229 4.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5948 -57.9055 -61.8789 -10.6012 -14.6375 -9.2433

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