GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF82
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498980
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13O6
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: -459.209289623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 0.4944 -0.3975 0.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8078 -1.4007 -28.1895 1.2319 0.1069 1.2250

JOB |

Energies

Energy Value Units
SCF Done: -459.209289623 Eh
Zero-point correction 0.156594 Eh
Thermal correction to Energy 0.174420 Eh
Thermal correction to Enthalpy 0.175365 Eh
Thermal correction to Gibbs Free Energy 0.107643 Eh
Sum of electronic and zero-point Energies -459.052696 Eh
Sum of electronic and thermal Energies -459.034869 Eh
Sum of electronic and thermal Enthalpies -459.033925 Eh
Sum of electronic and thermal Free Energies -459.101647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 0.4944 -0.3975 0.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8078 -1.4007 -28.1895 1.2319 0.1069 1.2250

JOB |

Energies

Energy Value Units
SCF Done: -459.209289623 Eh

Energy Value Units
HF -459.2092896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 0.4944 -0.3975 0.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8078 -1.4007 -28.1895 1.2319 0.1069 1.2250

JOB |

Energies

Energy Value Units
SCF Done: -459.209289623 Eh

Energy Value Units
HF -459.2092896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 0.4944 -0.3975 0.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8078 -1.4007 -28.1895 1.2319 0.1069 1.2250

JOB |

Energies

Energy Value Units
SCF Done: -459.227469037 Eh

Energy Value Units
HF -459.227469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0264 0.5266 -0.3908 0.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
18.7026 -2.0394 -28.1839 1.2263 0.1332 1.1564

Report data Creative Commons License
This HTML file Creative Commons License