GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497207
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: -688.326563649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7201 -1.7710 -0.1910 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7543 -59.2432 -75.3372 12.9104 -11.6294 4.1227

JOB |

Energies

Energy Value Units
SCF Done: -688.326563649 Eh
Zero-point correction 0.223046 Eh
Thermal correction to Energy 0.244934 Eh
Thermal correction to Enthalpy 0.245878 Eh
Thermal correction to Gibbs Free Energy 0.174048 Eh
Sum of electronic and zero-point Energies -688.103518 Eh
Sum of electronic and thermal Energies -688.081630 Eh
Sum of electronic and thermal Enthalpies -688.080685 Eh
Sum of electronic and thermal Free Energies -688.152516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7201 -1.7710 -0.1910 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7543 -59.2432 -75.3372 12.9104 -11.6294 4.1227

JOB |

Energies

Energy Value Units
SCF Done: -688.326563649 Eh

Energy Value Units
HF -688.3265636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7201 -1.7710 -0.1910 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7543 -59.2432 -75.3372 12.9104 -11.6294 4.1227

JOB |

Energies

Energy Value Units
SCF Done: -688.326563649 Eh

Energy Value Units
HF -688.3265636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7201 -1.7710 -0.1910 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7543 -59.2432 -75.3372 12.9104 -11.6294 4.1227

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.351067622 Eh

Energy Value Units
HF -688.3510676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6579 -1.6926 -0.1459 2.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9084 -58.5926 -74.0048 12.4714 -11.1017 4.0175

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