GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF60
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497634
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: -688.662161970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9335 -1.0520 -1.1664 1.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
3.3861 -31.8463 -48.3202 -1.1276 1.3938 1.6613

JOB |

Energies

Energy Value Units
SCF Done: -688.662161970 Eh
Zero-point correction 0.237566 Eh
Thermal correction to Energy 0.259940 Eh
Thermal correction to Enthalpy 0.260885 Eh
Thermal correction to Gibbs Free Energy 0.186393 Eh
Sum of electronic and zero-point Energies -688.424596 Eh
Sum of electronic and thermal Energies -688.402222 Eh
Sum of electronic and thermal Enthalpies -688.401277 Eh
Sum of electronic and thermal Free Energies -688.475769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9335 -1.0520 -1.1664 1.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
3.3861 -31.8463 -48.3202 -1.1276 1.3938 1.6613

JOB |

Energies

Energy Value Units
SCF Done: -688.662161970 Eh

Energy Value Units
HF -688.662162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9335 -1.0520 -1.1664 1.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
3.3861 -31.8463 -48.3202 -1.1276 1.3938 1.6613

JOB |

Energies

Energy Value Units
SCF Done: -688.662161970 Eh

Energy Value Units
HF -688.662162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9335 -1.0520 -1.1664 1.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
3.3861 -31.8463 -48.3202 -1.1276 1.3938 1.6613

JOB |

Energies

Energy Value Units
SCF Done: -688.688119519 Eh

Energy Value Units
HF -688.6881195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9569 -0.9509 -1.1704 1.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
2.3959 -31.8969 -47.7665 -1.0923 1.2761 1.6204

Report data Creative Commons License
This HTML file Creative Commons License