GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497367
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: -688.766815956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9969 0.4387 1.3409 2.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2169 -41.8067 -44.4432 -1.2745 -0.2440 5.6080

JOB |

Energies

Energy Value Units
SCF Done: -688.766815956 Eh
Zero-point correction 0.230847 Eh
Thermal correction to Energy 0.254378 Eh
Thermal correction to Enthalpy 0.255322 Eh
Thermal correction to Gibbs Free Energy 0.177404 Eh
Sum of electronic and zero-point Energies -688.535969 Eh
Sum of electronic and thermal Energies -688.512438 Eh
Sum of electronic and thermal Enthalpies -688.511494 Eh
Sum of electronic and thermal Free Energies -688.589412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9969 0.4387 1.3409 2.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2169 -41.8067 -44.4432 -1.2745 -0.2440 5.6080

JOB |

Energies

Energy Value Units
SCF Done: -688.766815956 Eh

Energy Value Units
HF -688.766816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9969 0.4387 1.3409 2.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2169 -41.8067 -44.4432 -1.2745 -0.2440 5.6080

JOB |

Energies

Energy Value Units
SCF Done: -688.766815956 Eh

Energy Value Units
HF -688.766816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9969 0.4387 1.3409 2.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2169 -41.8067 -44.4432 -1.2745 -0.2440 5.6080

JOB |

Energies

Energy Value Units
SCF Done: -688.791236357 Eh

Energy Value Units
HF -688.7912364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0143 0.3940 1.2876 2.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.6532 -41.3886 -44.0318 -1.0113 -0.1125 5.4908

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