GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497555
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: -688.657411948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8941 -0.5767 0.9494 3.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
5.1475 -20.5244 -41.0921 -2.1876 -0.1805 6.4771

JOB |

Energies

Energy Value Units
SCF Done: -688.657411948 Eh
Zero-point correction 0.235866 Eh
Thermal correction to Energy 0.259447 Eh
Thermal correction to Enthalpy 0.260392 Eh
Thermal correction to Gibbs Free Energy 0.181373 Eh
Sum of electronic and zero-point Energies -688.421546 Eh
Sum of electronic and thermal Energies -688.397965 Eh
Sum of electronic and thermal Enthalpies -688.397020 Eh
Sum of electronic and thermal Free Energies -688.476038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8941 -0.5767 0.9494 3.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
5.1475 -20.5244 -41.0921 -2.1876 -0.1805 6.4771

JOB |

Energies

Energy Value Units
SCF Done: -688.657411948 Eh

Energy Value Units
HF -688.6574119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8941 -0.5767 0.9494 3.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
5.1475 -20.5244 -41.0921 -2.1876 -0.1805 6.4771

JOB |

Energies

Energy Value Units
SCF Done: -688.657411948 Eh

Energy Value Units
HF -688.6574119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8941 -0.5767 0.9494 3.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
5.1475 -20.5244 -41.0921 -2.1876 -0.1805 6.4771

JOB |

Energies

Energy Value Units
SCF Done: -688.684171414 Eh

Energy Value Units
HF -688.6841714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8777 -0.4849 0.8793 3.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
4.3640 -20.8844 -40.9780 -2.3459 -0.2461 6.1707

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