GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497155
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: -688.328625901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0436 -4.1997 -3.8711 6.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4113 -53.7790 -56.9916 6.5236 -1.4923 6.5192

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Energies

Energy Value Units
SCF Done: -688.328625901 Eh
Zero-point correction 0.221383 Eh
Thermal correction to Energy 0.243681 Eh
Thermal correction to Enthalpy 0.244625 Eh
Thermal correction to Gibbs Free Energy 0.171584 Eh
Sum of electronic and zero-point Energies -688.107243 Eh
Sum of electronic and thermal Energies -688.084945 Eh
Sum of electronic and thermal Enthalpies -688.084001 Eh
Sum of electronic and thermal Free Energies -688.157042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0436 -4.1997 -3.8711 6.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4113 -53.7790 -56.9916 6.5236 -1.4923 6.5192

JOB |

Energies

Energy Value Units
SCF Done: -688.328625901 Eh

Energy Value Units
HF -688.3286259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0436 -4.1997 -3.8711 6.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4113 -53.7790 -56.9916 6.5236 -1.4923 6.5192

JOB |

Energies

Energy Value Units
SCF Done: -688.328625901 Eh

Energy Value Units
HF -688.3286259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0436 -4.1997 -3.8711 6.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4113 -53.7790 -56.9916 6.5236 -1.4923 6.5192

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.352822603 Eh

Energy Value Units
HF -688.3528226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9422 -4.0449 -3.6842 6.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9443 -53.2616 -56.2480 6.2380 -1.3957 6.2981

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