GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497539
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: -688.659595432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2406 -2.1753 -0.6615 2.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
20.1337 -46.0581 -38.0637 0.2439 -3.8434 -2.9935

JOB |

Energies

Energy Value Units
SCF Done: -688.659595432 Eh
Zero-point correction 0.237517 Eh
Thermal correction to Energy 0.260060 Eh
Thermal correction to Enthalpy 0.261004 Eh
Thermal correction to Gibbs Free Energy 0.186053 Eh
Sum of electronic and zero-point Energies -688.422078 Eh
Sum of electronic and thermal Energies -688.399536 Eh
Sum of electronic and thermal Enthalpies -688.398591 Eh
Sum of electronic and thermal Free Energies -688.473542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2406 -2.1753 -0.6615 2.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
20.1337 -46.0581 -38.0637 0.2439 -3.8434 -2.9935

JOB |

Energies

Energy Value Units
SCF Done: -688.659595432 Eh

Energy Value Units
HF -688.6595954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2406 -2.1753 -0.6615 2.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
20.1337 -46.0581 -38.0637 0.2439 -3.8434 -2.9935

JOB |

Energies

Energy Value Units
SCF Done: -688.659595432 Eh

Energy Value Units
HF -688.6595954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2406 -2.1753 -0.6615 2.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
20.1337 -46.0581 -38.0637 0.2439 -3.8434 -2.9935

JOB |

Energies

Energy Value Units
SCF Done: -688.686034445 Eh

Energy Value Units
HF -688.6860344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 -2.1035 -0.6409 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
19.0325 -45.5541 -38.0567 0.3162 -3.6278 -2.8117

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