GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497488
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: -688.659259143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8306 -0.7331 -1.6768 3.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4869 -32.6091 -36.5267 -1.7070 1.6144 -2.1596

JOB |

Energies

Energy Value Units
SCF Done: -688.659259143 Eh
Zero-point correction 0.236563 Eh
Thermal correction to Energy 0.259567 Eh
Thermal correction to Enthalpy 0.260511 Eh
Thermal correction to Gibbs Free Energy 0.183169 Eh
Sum of electronic and zero-point Energies -688.422696 Eh
Sum of electronic and thermal Energies -688.399692 Eh
Sum of electronic and thermal Enthalpies -688.398748 Eh
Sum of electronic and thermal Free Energies -688.476090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8306 -0.7331 -1.6768 3.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4869 -32.6091 -36.5267 -1.7070 1.6144 -2.1596

JOB |

Energies

Energy Value Units
SCF Done: -688.659259143 Eh

Energy Value Units
HF -688.6592591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8306 -0.7331 -1.6768 3.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4869 -32.6091 -36.5267 -1.7070 1.6144 -2.1596

JOB |

Energies

Energy Value Units
SCF Done: -688.659259143 Eh

Energy Value Units
HF -688.6592591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8306 -0.7331 -1.6768 3.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4869 -32.6091 -36.5267 -1.7070 1.6144 -2.1596

JOB |

Energies

Energy Value Units
SCF Done: -688.686043040 Eh

Energy Value Units
HF -688.686043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5748 -0.6817 -1.4910 3.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7962 -32.7322 -36.5791 -1.7699 1.3808 -2.0724

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