GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497131
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: -688.331326034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0969 -2.2347 1.7910 2.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8048 -66.5800 -55.3914 2.0924 -7.3438 0.5045

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Energies

Energy Value Units
SCF Done: -688.331326034 Eh
Zero-point correction 0.220951 Eh
Thermal correction to Energy 0.243250 Eh
Thermal correction to Enthalpy 0.244194 Eh
Thermal correction to Gibbs Free Energy 0.171632 Eh
Sum of electronic and zero-point Energies -688.110375 Eh
Sum of electronic and thermal Energies -688.088076 Eh
Sum of electronic and thermal Enthalpies -688.087132 Eh
Sum of electronic and thermal Free Energies -688.159694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0969 -2.2347 1.7910 2.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8048 -66.5800 -55.3914 2.0924 -7.3438 0.5045

JOB |

Energies

Energy Value Units
SCF Done: -688.331326034 Eh

Energy Value Units
HF -688.331326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0969 -2.2347 1.7910 2.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8048 -66.5800 -55.3914 2.0924 -7.3438 0.5045

JOB |

Energies

Energy Value Units
SCF Done: -688.331326034 Eh

Energy Value Units
HF -688.331326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0969 -2.2347 1.7910 2.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8048 -66.5800 -55.3914 2.0924 -7.3438 0.5045

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.355111835 Eh

Energy Value Units
HF -688.3551118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1012 -2.1616 1.6989 2.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1104 -65.7369 -54.7201 2.1066 -7.0094 0.4932

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