GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497316
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: -688.764713601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2927 -0.5652 3.7951 5.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.1144 -26.7215 -47.5643 6.5494 -0.0068 4.5773

JOB |

Energies

Energy Value Units
SCF Done: -688.764713601 Eh
Zero-point correction 0.231341 Eh
Thermal correction to Energy 0.254901 Eh
Thermal correction to Enthalpy 0.255845 Eh
Thermal correction to Gibbs Free Energy 0.177681 Eh
Sum of electronic and zero-point Energies -688.533372 Eh
Sum of electronic and thermal Energies -688.509812 Eh
Sum of electronic and thermal Enthalpies -688.508868 Eh
Sum of electronic and thermal Free Energies -688.587033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2927 -0.5652 3.7951 5.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.1144 -26.7215 -47.5643 6.5494 -0.0068 4.5773

JOB |

Energies

Energy Value Units
SCF Done: -688.764713601 Eh

Energy Value Units
HF -688.7647136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2927 -0.5652 3.7951 5.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.1144 -26.7215 -47.5643 6.5494 -0.0068 4.5773

JOB |

Energies

Energy Value Units
SCF Done: -688.764713601 Eh

Energy Value Units
HF -688.7647136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2927 -0.5652 3.7951 5.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.1144 -26.7215 -47.5643 6.5494 -0.0068 4.5773

JOB |

Energies

Energy Value Units
SCF Done: -688.789156794 Eh

Energy Value Units
HF -688.7891568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1787 -0.5147 3.5747 4.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3725 -26.7794 -46.9998 6.3358 -0.0238 4.3212

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