GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497407
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: -688.767237313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1428 -2.5278 3.1921 7.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3271 -24.4238 -45.3513 4.7726 0.1350 2.7510

JOB |

Energies

Energy Value Units
SCF Done: -688.767237313 Eh
Zero-point correction 0.231639 Eh
Thermal correction to Energy 0.254872 Eh
Thermal correction to Enthalpy 0.255816 Eh
Thermal correction to Gibbs Free Energy 0.178617 Eh
Sum of electronic and zero-point Energies -688.535598 Eh
Sum of electronic and thermal Energies -688.512366 Eh
Sum of electronic and thermal Enthalpies -688.511421 Eh
Sum of electronic and thermal Free Energies -688.588620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1428 -2.5278 3.1921 7.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3271 -24.4238 -45.3513 4.7725 0.1349 2.7510

JOB |

Energies

Energy Value Units
SCF Done: -688.767237313 Eh

Energy Value Units
HF -688.7672373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1428 -2.5278 3.1921 7.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3271 -24.4238 -45.3513 4.7726 0.1350 2.7510

JOB |

Energies

Energy Value Units
SCF Done: -688.767237313 Eh

Energy Value Units
HF -688.7672373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1428 -2.5278 3.1921 7.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3271 -24.4238 -45.3513 4.7726 0.1350 2.7510

JOB |

Energies

Energy Value Units
SCF Done: -688.791562136 Eh

Energy Value Units
HF -688.7915621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8419 -2.5957 3.0125 7.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6137 -24.4647 -45.0291 4.6783 0.0768 2.6689

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