GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497531
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: -688.657321320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7462 0.1050 -0.5093 0.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
7.4424 -18.6005 -45.0634 -3.2948 -1.7665 0.4502

JOB |

Energies

Energy Value Units
SCF Done: -688.657321320 Eh
Zero-point correction 0.235281 Eh
Thermal correction to Energy 0.259134 Eh
Thermal correction to Enthalpy 0.260078 Eh
Thermal correction to Gibbs Free Energy 0.180496 Eh
Sum of electronic and zero-point Energies -688.422041 Eh
Sum of electronic and thermal Energies -688.398188 Eh
Sum of electronic and thermal Enthalpies -688.397244 Eh
Sum of electronic and thermal Free Energies -688.476825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7462 0.1050 -0.5093 0.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
7.4424 -18.6005 -45.0634 -3.2948 -1.7665 0.4502

JOB |

Energies

Energy Value Units
SCF Done: -688.657321320 Eh

Energy Value Units
HF -688.6573213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7462 0.1050 -0.5093 0.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
7.4424 -18.6005 -45.0634 -3.2948 -1.7665 0.4502

JOB |

Energies

Energy Value Units
SCF Done: -688.657321320 Eh

Energy Value Units
HF -688.6573213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7462 0.1050 -0.5093 0.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
7.4424 -18.6005 -45.0634 -3.2948 -1.7665 0.4502

JOB |

Energies

Energy Value Units
SCF Done: -688.683697231 Eh

Energy Value Units
HF -688.6836972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7740 0.1506 -0.5093 0.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
6.2924 -19.0880 -44.8723 -3.1406 -1.6728 0.5424

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