GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF83
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497461
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H19O9
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: 1 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: -688.770335902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2915 3.2034 1.9672 4.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
12.5807 -61.8415 -44.7391 -10.2829 2.8293 15.3428

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Energies

Energy Value Units
SCF Done: -688.770335902 Eh
Zero-point correction 0.231972 Eh
Thermal correction to Energy 0.254723 Eh
Thermal correction to Enthalpy 0.255667 Eh
Thermal correction to Gibbs Free Energy 0.181454 Eh
Sum of electronic and zero-point Energies -688.538364 Eh
Sum of electronic and thermal Energies -688.515613 Eh
Sum of electronic and thermal Enthalpies -688.514669 Eh
Sum of electronic and thermal Free Energies -688.588881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2915 3.2034 1.9672 4.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
12.5807 -61.8415 -44.7391 -10.2829 2.8293 15.3428

JOB |

Energies

Energy Value Units
SCF Done: -688.770335902 Eh

Energy Value Units
HF -688.7703359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2915 3.2034 1.9672 4.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
12.5807 -61.8415 -44.7391 -10.2829 2.8293 15.3428

JOB |

Energies

Energy Value Units
SCF Done: -688.770335902 Eh

Energy Value Units
HF -688.7703359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2915 3.2034 1.9672 4.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
12.5807 -61.8415 -44.7391 -10.2829 2.8293 15.3428

JOB |

Energies

Energy Value Units
SCF Done: -688.794404770 Eh

Energy Value Units
HF -688.7944048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2258 3.2010 1.9001 4.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
11.7413 -60.7064 -44.3451 -10.0261 2.6012 14.8741

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