GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497577
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: -688.664595242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0492 2.7749 2.0918 4.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6290 -32.0585 -41.5801 3.2925 3.1666 5.6256

JOB |

Energies

Energy Value Units
SCF Done: -688.664595242 Eh
Zero-point correction 0.240278 Eh
Thermal correction to Energy 0.260887 Eh
Thermal correction to Enthalpy 0.261832 Eh
Thermal correction to Gibbs Free Energy 0.193525 Eh
Sum of electronic and zero-point Energies -688.424317 Eh
Sum of electronic and thermal Energies -688.403708 Eh
Sum of electronic and thermal Enthalpies -688.402764 Eh
Sum of electronic and thermal Free Energies -688.471070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0492 2.7749 2.0918 4.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6290 -32.0585 -41.5801 3.2925 3.1666 5.6256

JOB |

Energies

Energy Value Units
SCF Done: -688.664595242 Eh

Energy Value Units
HF -688.6645952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0492 2.7749 2.0918 4.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6290 -32.0585 -41.5801 3.2925 3.1666 5.6256

JOB |

Energies

Energy Value Units
SCF Done: -688.664595242 Eh

Energy Value Units
HF -688.6645952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0492 2.7749 2.0918 4.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6290 -32.0585 -41.5801 3.2925 3.1666 5.6256

JOB |

Energies

Energy Value Units
SCF Done: -688.691002203 Eh

Energy Value Units
HF -688.6910022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9967 2.5394 2.0163 3.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2202 -31.9042 -41.2329 3.2152 2.9586 5.3218

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