GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497369
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: -688.766815505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9957 0.4382 1.3445 2.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2222 -41.7956 -44.4395 -1.2706 -0.2291 5.6029

JOB |

Energies

Energy Value Units
SCF Done: -688.766815505 Eh
Zero-point correction 0.230828 Eh
Thermal correction to Energy 0.254370 Eh
Thermal correction to Enthalpy 0.255314 Eh
Thermal correction to Gibbs Free Energy 0.177351 Eh
Sum of electronic and zero-point Energies -688.535987 Eh
Sum of electronic and thermal Energies -688.512446 Eh
Sum of electronic and thermal Enthalpies -688.511502 Eh
Sum of electronic and thermal Free Energies -688.589464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9957 0.4382 1.3445 2.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2222 -41.7956 -44.4395 -1.2706 -0.2291 5.6028

JOB |

Energies

Energy Value Units
SCF Done: -688.766815505 Eh

Energy Value Units
HF -688.7668155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9957 0.4382 1.3445 2.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2222 -41.7956 -44.4395 -1.2706 -0.2291 5.6029

JOB |

Energies

Energy Value Units
SCF Done: -688.766815505 Eh

Energy Value Units
HF -688.7668155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9957 0.4382 1.3445 2.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2222 -41.7956 -44.4395 -1.2706 -0.2291 5.6029

JOB |

Energies

Energy Value Units
SCF Done: -688.791235632 Eh

Energy Value Units
HF -688.7912356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0130 0.3934 1.2908 2.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.6585 -41.3777 -44.0281 -1.0077 -0.0981 5.4856

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