GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497504
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

JOB |

Energies

Energy Value Units
SCF Done: -688.663049463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8089 0.7153 -1.2229 1.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2289 -28.2593 -38.1517 -3.0356 0.8141 3.1265

JOB |

Energies

Energy Value Units
SCF Done: -688.663049463 Eh
Zero-point correction 0.237180 Eh
Thermal correction to Energy 0.259589 Eh
Thermal correction to Enthalpy 0.260533 Eh
Thermal correction to Gibbs Free Energy 0.185404 Eh
Sum of electronic and zero-point Energies -688.425869 Eh
Sum of electronic and thermal Energies -688.403461 Eh
Sum of electronic and thermal Enthalpies -688.402516 Eh
Sum of electronic and thermal Free Energies -688.477646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8089 0.7153 -1.2229 1.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2289 -28.2593 -38.1517 -3.0356 0.8141 3.1265

JOB |

Energies

Energy Value Units
SCF Done: -688.663049463 Eh

Energy Value Units
HF -688.6630495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8089 0.7153 -1.2229 1.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2289 -28.2593 -38.1517 -3.0356 0.8141 3.1265

JOB |

Energies

Energy Value Units
SCF Done: -688.663049463 Eh

Energy Value Units
HF -688.6630495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8089 0.7153 -1.2229 1.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2289 -28.2593 -38.1517 -3.0356 0.8141 3.1265

JOB |

Energies

Energy Value Units
SCF Done: -688.689290978 Eh

Energy Value Units
HF -688.689291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7250 0.6368 -1.0247 1.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3959 -28.4488 -37.8602 -2.7873 0.7606 2.8976

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