GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497545
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: -688.657357357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3468 -1.0466 -0.1455 1.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
5.0148 -19.9807 -44.0756 0.1872 1.4609 2.2470

JOB |

Energies

Energy Value Units
SCF Done: -688.657357357 Eh
Zero-point correction 0.235066 Eh
Thermal correction to Energy 0.259377 Eh
Thermal correction to Enthalpy 0.260321 Eh
Thermal correction to Gibbs Free Energy 0.178902 Eh
Sum of electronic and zero-point Energies -688.422291 Eh
Sum of electronic and thermal Energies -688.397980 Eh
Sum of electronic and thermal Enthalpies -688.397036 Eh
Sum of electronic and thermal Free Energies -688.478455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3468 -1.0466 -0.1455 1.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
5.0148 -19.9807 -44.0756 0.1872 1.4609 2.2470

JOB |

Energies

Energy Value Units
SCF Done: -688.657357357 Eh

Energy Value Units
HF -688.6573574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3468 -1.0466 -0.1455 1.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
5.0148 -19.9807 -44.0756 0.1872 1.4609 2.2470

JOB |

Energies

Energy Value Units
SCF Done: -688.657357357 Eh

Energy Value Units
HF -688.6573574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3468 -1.0466 -0.1455 1.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
5.0148 -19.9807 -44.0756 0.1872 1.4609 2.2470

JOB |

Energies

Energy Value Units
SCF Done: -688.683471792 Eh

Energy Value Units
HF -688.6834718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3100 -1.0303 -0.2429 1.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
4.0167 -20.3868 -43.9840 0.2740 1.3984 2.0449

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