GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497215
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: -688.329697097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7569 -10.1751 0.6251 10.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8869 -48.9265 -69.0072 -0.7238 -5.4775 20.0187

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Energies

Energy Value Units
SCF Done: -688.329697097 Eh
Zero-point correction 0.221342 Eh
Thermal correction to Energy 0.243593 Eh
Thermal correction to Enthalpy 0.244537 Eh
Thermal correction to Gibbs Free Energy 0.171950 Eh
Sum of electronic and zero-point Energies -688.108355 Eh
Sum of electronic and thermal Energies -688.086105 Eh
Sum of electronic and thermal Enthalpies -688.085160 Eh
Sum of electronic and thermal Free Energies -688.157747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7569 -10.1751 0.6251 10.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8869 -48.9265 -69.0072 -0.7238 -5.4775 20.0187

JOB |

Energies

Energy Value Units
SCF Done: -688.329697097 Eh

Energy Value Units
HF -688.3296971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7569 -10.1751 0.6251 10.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8869 -48.9265 -69.0072 -0.7238 -5.4775 20.0187

JOB |

Energies

Energy Value Units
SCF Done: -688.329697097 Eh

Energy Value Units
HF -688.3296971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7569 -10.1751 0.6251 10.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8869 -48.9265 -69.0072 -0.7238 -5.4775 20.0187

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.353919745 Eh

Energy Value Units
HF -688.3539197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7154 -9.8178 0.6440 9.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1210 -48.4904 -67.9537 -0.6482 -5.2138 19.3040

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