GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497581
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: -688.661965371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0884 1.3682 0.9549 1.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.8579 -50.1653 -37.1100 -0.7669 3.4321 -7.1408

JOB |

Energies

Energy Value Units
SCF Done: -688.661965371 Eh
Zero-point correction 0.238879 Eh
Thermal correction to Energy 0.260416 Eh
Thermal correction to Enthalpy 0.261360 Eh
Thermal correction to Gibbs Free Energy 0.190158 Eh
Sum of electronic and zero-point Energies -688.423086 Eh
Sum of electronic and thermal Energies -688.401549 Eh
Sum of electronic and thermal Enthalpies -688.400605 Eh
Sum of electronic and thermal Free Energies -688.471807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0884 1.3682 0.9549 1.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.8579 -50.1653 -37.1100 -0.7669 3.4321 -7.1408

JOB |

Energies

Energy Value Units
SCF Done: -688.661965371 Eh

Energy Value Units
HF -688.6619654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0884 1.3682 0.9549 1.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.8579 -50.1653 -37.1100 -0.7669 3.4321 -7.1408

JOB |

Energies

Energy Value Units
SCF Done: -688.661965371 Eh

Energy Value Units
HF -688.6619654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0884 1.3682 0.9549 1.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.8579 -50.1653 -37.1100 -0.7669 3.4321 -7.1408

JOB |

Energies

Energy Value Units
SCF Done: -688.688623474 Eh

Energy Value Units
HF -688.6886235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0623 1.1978 0.8267 1.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.5805 -49.4299 -36.9239 -0.8209 3.3338 -6.7779

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