GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497502
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: -688.657796484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3261 -0.7392 -0.0199 1.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
11.6347 -29.0443 -42.2566 -4.0576 -1.5322 0.4860

JOB |

Energies

Energy Value Units
SCF Done: -688.657796484 Eh
Zero-point correction 0.235546 Eh
Thermal correction to Energy 0.259562 Eh
Thermal correction to Enthalpy 0.260506 Eh
Thermal correction to Gibbs Free Energy 0.180877 Eh
Sum of electronic and zero-point Energies -688.422251 Eh
Sum of electronic and thermal Energies -688.398234 Eh
Sum of electronic and thermal Enthalpies -688.397290 Eh
Sum of electronic and thermal Free Energies -688.476919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3261 -0.7392 -0.0199 1.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
11.6347 -29.0443 -42.2566 -4.0576 -1.5322 0.4860

JOB |

Energies

Energy Value Units
SCF Done: -688.657796484 Eh

Energy Value Units
HF -688.6577965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3261 -0.7392 -0.0199 1.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
11.6347 -29.0443 -42.2566 -4.0576 -1.5322 0.4860

JOB |

Energies

Energy Value Units
SCF Done: -688.657796484 Eh

Energy Value Units
HF -688.6577965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3261 -0.7392 -0.0199 1.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
11.6347 -29.0443 -42.2566 -4.0576 -1.5322 0.4860

JOB |

Energies

Energy Value Units
SCF Done: -688.684166025 Eh

Energy Value Units
HF -688.684166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2368 -0.6624 -0.1087 1.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
10.3475 -29.2881 -42.0410 -3.7895 -1.5973 0.3775

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