GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497543
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: -688.664890754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7108 -0.6525 2.3019 5.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5133 -37.3798 -43.3535 0.0770 2.6573 -8.3087

JOB |

Energies

Energy Value Units
SCF Done: -688.664890754 Eh
Zero-point correction 0.240365 Eh
Thermal correction to Energy 0.260954 Eh
Thermal correction to Enthalpy 0.261899 Eh
Thermal correction to Gibbs Free Energy 0.193857 Eh
Sum of electronic and zero-point Energies -688.424526 Eh
Sum of electronic and thermal Energies -688.403936 Eh
Sum of electronic and thermal Enthalpies -688.402992 Eh
Sum of electronic and thermal Free Energies -688.471033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7108 -0.6525 2.3019 5.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5133 -37.3798 -43.3535 0.0770 2.6573 -8.3087

JOB |

Energies

Energy Value Units
SCF Done: -688.664890754 Eh

Energy Value Units
HF -688.6648908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7108 -0.6525 2.3019 5.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5133 -37.3798 -43.3535 0.0770 2.6573 -8.3087

JOB |

Energies

Energy Value Units
SCF Done: -688.664890754 Eh

Energy Value Units
HF -688.6648908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7108 -0.6525 2.3019 5.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5133 -37.3798 -43.3535 0.0770 2.6573 -8.3087

JOB |

Energies

Energy Value Units
SCF Done: -688.691324482 Eh

Energy Value Units
HF -688.6913245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3724 -0.6918 2.1493 4.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4697 -37.0627 -42.9037 0.2047 2.4898 -7.9160

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