GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497344
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: -688.764092296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2799 -1.9014 -1.9841 5.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
9.3709 -29.0891 -51.2390 -9.1733 2.2488 17.4428

JOB |

Energies

Energy Value Units
SCF Done: -688.764092296 Eh
Zero-point correction 0.231769 Eh
Thermal correction to Energy 0.255057 Eh
Thermal correction to Enthalpy 0.256001 Eh
Thermal correction to Gibbs Free Energy 0.178745 Eh
Sum of electronic and zero-point Energies -688.532323 Eh
Sum of electronic and thermal Energies -688.509035 Eh
Sum of electronic and thermal Enthalpies -688.508091 Eh
Sum of electronic and thermal Free Energies -688.585347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2799 -1.9014 -1.9841 5.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
9.3709 -29.0891 -51.2390 -9.1733 2.2488 17.4428

JOB |

Energies

Energy Value Units
SCF Done: -688.764092296 Eh

Energy Value Units
HF -688.7640923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2799 -1.9014 -1.9841 5.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
9.3709 -29.0891 -51.2390 -9.1733 2.2488 17.4428

JOB |

Energies

Energy Value Units
SCF Done: -688.764092296 Eh

Energy Value Units
HF -688.7640923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2799 -1.9014 -1.9841 5.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
9.3709 -29.0891 -51.2390 -9.1733 2.2488 17.4428

JOB |

Energies

Energy Value Units
SCF Done: -688.788520528 Eh

Energy Value Units
HF -688.7885205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9774 -1.9830 -1.9083 4.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9348 -29.2080 -50.7769 -9.0337 2.0783 16.7393

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