GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF92
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499000
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: -459.209289682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0229 0.4959 -0.4024 0.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7957 -1.3976 -28.1814 1.2548 0.0912 1.2309

JOB |

Energies

Energy Value Units
SCF Done: -459.209289682 Eh
Zero-point correction 0.156586 Eh
Thermal correction to Energy 0.174419 Eh
Thermal correction to Enthalpy 0.175363 Eh
Thermal correction to Gibbs Free Energy 0.107597 Eh
Sum of electronic and zero-point Energies -459.052704 Eh
Sum of electronic and thermal Energies -459.034871 Eh
Sum of electronic and thermal Enthalpies -459.033926 Eh
Sum of electronic and thermal Free Energies -459.101693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0229 0.4959 -0.4024 0.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7958 -1.3976 -28.1813 1.2548 0.0912 1.2309

JOB |

Energies

Energy Value Units
SCF Done: -459.209289682 Eh

Energy Value Units
HF -459.2092897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0229 0.4959 -0.4024 0.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7957 -1.3976 -28.1814 1.2549 0.0912 1.2310

JOB |

Energies

Energy Value Units
SCF Done: -459.209289682 Eh

Energy Value Units
HF -459.2092897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0229 0.4959 -0.4024 0.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7957 -1.3976 -28.1814 1.2549 0.0912 1.2310

JOB |

Energies

Energy Value Units
SCF Done: -459.227466859 Eh

Energy Value Units
HF -459.2274669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0276 0.5281 -0.3951 0.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
18.6920 -2.0357 -28.1765 1.2474 0.1189 1.1617

Report data Creative Commons License
This HTML file Creative Commons License