GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497421
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: -688.773198729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2674 0.5486 6.6675 6.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5834 -40.9905 -45.0461 2.1395 6.7671 4.9945

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Energies

Energy Value Units
SCF Done: -688.773198729 Eh
Zero-point correction 0.232142 Eh
Thermal correction to Energy 0.254418 Eh
Thermal correction to Enthalpy 0.255362 Eh
Thermal correction to Gibbs Free Energy 0.182142 Eh
Sum of electronic and zero-point Energies -688.541057 Eh
Sum of electronic and thermal Energies -688.518781 Eh
Sum of electronic and thermal Enthalpies -688.517837 Eh
Sum of electronic and thermal Free Energies -688.591057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2674 0.5486 6.6675 6.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5834 -40.9905 -45.0461 2.1395 6.7671 4.9945

JOB |

Energies

Energy Value Units
SCF Done: -688.773198729 Eh

Energy Value Units
HF -688.7731987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2674 0.5486 6.6675 6.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5834 -40.9905 -45.0461 2.1395 6.7671 4.9945

JOB |

Energies

Energy Value Units
SCF Done: -688.773198729 Eh

Energy Value Units
HF -688.7731987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2674 0.5486 6.6675 6.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5834 -40.9905 -45.0461 2.1395 6.7671 4.9945

JOB |

Energies

Energy Value Units
SCF Done: -688.797473137 Eh

Energy Value Units
HF -688.7974731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2856 0.4045 6.3957 6.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9503 -40.6039 -44.5386 1.8837 6.3791 4.8526

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