GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF69
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497642
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: -688.661518320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3615 1.0429 0.8543 2.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.7549 -34.4749 -38.3806 1.0657 -4.4762 -1.9737

JOB |

Energies

Energy Value Units
SCF Done: -688.661518320 Eh
Zero-point correction 0.237360 Eh
Thermal correction to Energy 0.259846 Eh
Thermal correction to Enthalpy 0.260791 Eh
Thermal correction to Gibbs Free Energy 0.185867 Eh
Sum of electronic and zero-point Energies -688.424159 Eh
Sum of electronic and thermal Energies -688.401672 Eh
Sum of electronic and thermal Enthalpies -688.400728 Eh
Sum of electronic and thermal Free Energies -688.475651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3615 1.0429 0.8543 2.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.7549 -34.4749 -38.3806 1.0657 -4.4762 -1.9737

JOB |

Energies

Energy Value Units
SCF Done: -688.661518320 Eh

Energy Value Units
HF -688.6615183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3615 1.0429 0.8543 2.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.7549 -34.4749 -38.3806 1.0657 -4.4762 -1.9737

JOB |

Energies

Energy Value Units
SCF Done: -688.661518320 Eh

Energy Value Units
HF -688.6615183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3615 1.0429 0.8543 2.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.7549 -34.4749 -38.3806 1.0657 -4.4762 -1.9737

JOB |

Energies

Energy Value Units
SCF Done: -688.688199943 Eh

Energy Value Units
HF -688.6881999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1515 0.9600 0.7230 2.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.4248 -34.3499 -38.0291 1.1338 -4.1483 -1.8577

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