GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497519
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: -688.656940065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0791 -1.7093 0.4455 3.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
19.5116 -26.9526 -44.5790 -7.9765 1.7687 2.1600

JOB |

Energies

Energy Value Units
SCF Done: -688.656940065 Eh
Zero-point correction 0.236013 Eh
Thermal correction to Energy 0.259596 Eh
Thermal correction to Enthalpy 0.260541 Eh
Thermal correction to Gibbs Free Energy 0.181223 Eh
Sum of electronic and zero-point Energies -688.420927 Eh
Sum of electronic and thermal Energies -688.397344 Eh
Sum of electronic and thermal Enthalpies -688.396399 Eh
Sum of electronic and thermal Free Energies -688.475717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0791 -1.7093 0.4455 3.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
19.5116 -26.9526 -44.5790 -7.9766 1.7687 2.1600

JOB |

Energies

Energy Value Units
SCF Done: -688.656940065 Eh

Energy Value Units
HF -688.6569401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0791 -1.7093 0.4455 3.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
19.5116 -26.9526 -44.5790 -7.9765 1.7687 2.1600

JOB |

Energies

Energy Value Units
SCF Done: -688.656940065 Eh

Energy Value Units
HF -688.6569401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0791 -1.7093 0.4455 3.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
19.5116 -26.9526 -44.5790 -7.9765 1.7687 2.1600

JOB |

Energies

Energy Value Units
SCF Done: -688.684019790 Eh

Energy Value Units
HF -688.6840198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7780 -1.7556 0.3825 3.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
18.4021 -27.1792 -44.3411 -7.7601 1.5961 2.0289

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