GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF77
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497650
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: -688.662498224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2568 -0.4613 -1.7962 1.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2466 -29.5967 -39.4503 2.4393 4.3738 -2.5491

JOB |

Energies

Energy Value Units
SCF Done: -688.662498224 Eh
Zero-point correction 0.237076 Eh
Thermal correction to Energy 0.259869 Eh
Thermal correction to Enthalpy 0.260813 Eh
Thermal correction to Gibbs Free Energy 0.184781 Eh
Sum of electronic and zero-point Energies -688.425422 Eh
Sum of electronic and thermal Energies -688.402630 Eh
Sum of electronic and thermal Enthalpies -688.401685 Eh
Sum of electronic and thermal Free Energies -688.477717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2568 -0.4613 -1.7962 1.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2465 -29.5967 -39.4502 2.4393 4.3738 -2.5491

JOB |

Energies

Energy Value Units
SCF Done: -688.662498224 Eh

Energy Value Units
HF -688.6624982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2568 -0.4613 -1.7962 1.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2465 -29.5967 -39.4503 2.4393 4.3738 -2.5491

JOB |

Energies

Energy Value Units
SCF Done: -688.662498224 Eh

Energy Value Units
HF -688.6624982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2568 -0.4613 -1.7962 1.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2465 -29.5967 -39.4503 2.4393 4.3738 -2.5491

JOB |

Energies

Energy Value Units
SCF Done: -688.689079939 Eh

Energy Value Units
HF -688.6890799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3030 -0.4377 -1.6605 1.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.8596 -29.7665 -39.1010 2.3154 4.1739 -2.3881

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