GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497332
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: -688.766533166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5793 1.4914 1.0419 6.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
1.7864 -44.9647 -49.5362 6.1779 -16.1784 2.4966

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Energies

Energy Value Units
SCF Done: -688.766533166 Eh
Zero-point correction 0.231809 Eh
Thermal correction to Energy 0.254778 Eh
Thermal correction to Enthalpy 0.255723 Eh
Thermal correction to Gibbs Free Energy 0.179086 Eh
Sum of electronic and zero-point Energies -688.534725 Eh
Sum of electronic and thermal Energies -688.511755 Eh
Sum of electronic and thermal Enthalpies -688.510811 Eh
Sum of electronic and thermal Free Energies -688.587448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5793 1.4914 1.0419 6.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
1.7864 -44.9647 -49.5362 6.1779 -16.1784 2.4966

JOB |

Energies

Energy Value Units
SCF Done: -688.766533166 Eh

Energy Value Units
HF -688.7665332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5793 1.4914 1.0419 6.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
1.7864 -44.9647 -49.5362 6.1779 -16.1784 2.4966

JOB |

Energies

Energy Value Units
SCF Done: -688.766533166 Eh

Energy Value Units
HF -688.7665332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5793 1.4914 1.0419 6.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
1.7864 -44.9647 -49.5362 6.1779 -16.1784 2.4966

JOB |

Energies

Energy Value Units
SCF Done: -688.790935144 Eh

Energy Value Units
HF -688.7909351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3738 1.4924 1.0410 6.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
0.9257 -44.5233 -48.8971 5.7471 -15.6539 2.4843

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