GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497391
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: -688.766762278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4273 0.6281 1.7214 3.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7352 -30.7716 -56.8331 4.1387 -1.4292 -8.6600

JOB |

Energies

Energy Value Units
SCF Done: -688.766762278 Eh
Zero-point correction 0.231078 Eh
Thermal correction to Energy 0.254486 Eh
Thermal correction to Enthalpy 0.255430 Eh
Thermal correction to Gibbs Free Energy 0.177620 Eh
Sum of electronic and zero-point Energies -688.535684 Eh
Sum of electronic and thermal Energies -688.512276 Eh
Sum of electronic and thermal Enthalpies -688.511332 Eh
Sum of electronic and thermal Free Energies -688.589142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4273 0.6281 1.7214 3.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7352 -30.7716 -56.8331 4.1387 -1.4292 -8.6600

JOB |

Energies

Energy Value Units
SCF Done: -688.766762278 Eh

Energy Value Units
HF -688.7667623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4273 0.6281 1.7214 3.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7352 -30.7716 -56.8331 4.1387 -1.4292 -8.6600

JOB |

Energies

Energy Value Units
SCF Done: -688.766762278 Eh

Energy Value Units
HF -688.7667623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4273 0.6281 1.7214 3.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7352 -30.7716 -56.8331 4.1387 -1.4292 -8.6600

JOB |

Energies

Energy Value Units
SCF Done: -688.791160759 Eh

Energy Value Units
HF -688.7911608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4159 0.5884 1.6012 2.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2762 -30.6383 -56.0412 3.8035 -1.5140 -8.4076

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