GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497470
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: -688.659522655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1936 0.3077 -0.4324 2.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
9.2004 -32.3126 -49.5683 2.2449 -3.2627 -5.2913

JOB |

Energies

Energy Value Units
SCF Done: -688.659522655 Eh
Zero-point correction 0.237541 Eh
Thermal correction to Energy 0.260118 Eh
Thermal correction to Enthalpy 0.261062 Eh
Thermal correction to Gibbs Free Energy 0.186180 Eh
Sum of electronic and zero-point Energies -688.421982 Eh
Sum of electronic and thermal Energies -688.399405 Eh
Sum of electronic and thermal Enthalpies -688.398461 Eh
Sum of electronic and thermal Free Energies -688.473342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1936 0.3077 -0.4324 2.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
9.2004 -32.3126 -49.5683 2.2449 -3.2627 -5.2913

JOB |

Energies

Energy Value Units
SCF Done: -688.659522655 Eh

Energy Value Units
HF -688.6595227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1936 0.3077 -0.4324 2.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
9.2004 -32.3126 -49.5683 2.2449 -3.2627 -5.2913

JOB |

Energies

Energy Value Units
SCF Done: -688.659522655 Eh

Energy Value Units
HF -688.6595227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1936 0.3077 -0.4324 2.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
9.2004 -32.3126 -49.5683 2.2449 -3.2627 -5.2913

JOB |

Energies

Energy Value Units
SCF Done: -688.686507646 Eh

Energy Value Units
HF -688.6865076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9134 0.2112 -0.4158 1.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
8.1712 -32.4391 -48.9530 2.0608 -3.1118 -5.0643

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