GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497466
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: -688.658774405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1305 1.2328 1.1843 2.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.4715 -10.9451 -44.4191 -0.5723 0.9816 -1.1811

JOB |

Energies

Energy Value Units
SCF Done: -688.658774405 Eh
Zero-point correction 0.236084 Eh
Thermal correction to Energy 0.259676 Eh
Thermal correction to Enthalpy 0.260620 Eh
Thermal correction to Gibbs Free Energy 0.182071 Eh
Sum of electronic and zero-point Energies -688.422691 Eh
Sum of electronic and thermal Energies -688.399098 Eh
Sum of electronic and thermal Enthalpies -688.398154 Eh
Sum of electronic and thermal Free Energies -688.476703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1305 1.2328 1.1843 2.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.4715 -10.9451 -44.4191 -0.5723 0.9816 -1.1811

JOB |

Energies

Energy Value Units
SCF Done: -688.658774405 Eh

Energy Value Units
HF -688.6587744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1305 1.2328 1.1843 2.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.4715 -10.9451 -44.4191 -0.5723 0.9816 -1.1811

JOB |

Energies

Energy Value Units
SCF Done: -688.658774405 Eh

Energy Value Units
HF -688.6587744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1305 1.2328 1.1843 2.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.4715 -10.9451 -44.4191 -0.5723 0.9816 -1.1811

JOB |

Energies

Energy Value Units
SCF Done: -688.685416154 Eh

Energy Value Units
HF -688.6854162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1119 1.1960 1.0755 1.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.1224 -11.7465 -44.0126 -0.6052 0.9845 -1.0845

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